[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

C150H98N10O3P4S — CID 158094211

IUPAC[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESO=P(c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1)(c1ccccn1)c1ccccn1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1
InChIInChI=1S/2C38H25N2OP.C38H25N2PS.C36H23N4OP/c41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-33-19-11-25-39-38(33)31-17-8-7-16-30(31)35(36)32-18-9-10-20-34(32)40-37;42-41(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(31-15-5-7-21-37-31,32-16-6-8-22-38-32)25-19-17-24(18-20-25)35-34-29-13-9-23-39-36(29)27-11-2-1-10-26(27)33(34)28-12-3-4-14-30(28)40-35/h3*1-25H;1-23H
InChIKeyFOLZOIDGNQWHCU-UHFFFAOYSA-N
MW2244.46 g/mol
LogP32.49
Rot. Bonds16

About [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (PubChem CID 158094211) has the molecular formula C150H98N10O3P4S and a molecular weight of 2244.46 g/mol. Its IUPAC name is [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
PubChem CID158094211
Molecular FormulaC150H98N10O3P4S
Molecular Weight2244.46 g/mol
Exact Mass2242.65
IUPAC Name[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESO=P(c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1)(c1ccccn1)c1ccccn1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1
InChIInChI=1S/2C38H25N2OP.C38H25N2PS.C36H23N4OP/c41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-33-19-11-25-39-38(33)31-17-8-7-16-30(31)35(36)32-18-9-10-20-34(32)40-37;42-41(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(31-15-5-7-21-37-31,32-16-6-8-22-38-32)25-19-17-24(18-20-25)35-34-29-13-9-23-39-36(29)27-11-2-1-10-26(27)33(34)28-12-3-4-14-30(28)40-35/h3*1-25H;1-23H
InChIKeyFOLZOIDGNQWHCU-UHFFFAOYSA-N
XLogP32.49
TPSA180.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.46
LogP ≤ 532.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 129303468
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
5-(4-diphenylphosphorylphenyl)-10-phenylpyrido[2,3-g]quinoline
CID 118633176
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
CID 122471852
2-diphenylphosphorylpyridine
CID 3496437
22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129303447
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
CID 159757450
9-(10-diphenylphosphorylanthracen-9-yl)-13-phenyl-4,12-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 129265849
6-(4-diphenylphosphorylphenyl)-[1]benzofuro[3,2-c]quinoline
CID 129086220

Frequently Asked Questions

What is the IUPAC name of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The IUPAC name of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (CID 158094211) is [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is O=P(c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1)(c1ccccn1)c1ccccn1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4ccccc4c4ncccc4c23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1.
What is the InChIKey of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The InChIKey is FOLZOIDGNQWHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H25N2OP.C38H25N2PS.C36H23N4OP/c41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-33-19-11-25-39-38(33)31-17-8-7-16-30(31)35(36)32-18-9-10-20-34(32)40-37;42-41(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37;41-42(31-15-5-7-21-37-31,32-16-6-8-22-38-32)25-19-17-24(18-20-25)35-34-29-13-9-23-39-36(29)27-11-2-1-10-26(27)33(34)28-12-3-4-14-30(28)40-35/h3*1-25H;1-23H.
What are the key properties of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene has a molecular weight of 2244.46 g/mol, XLogP of 32.49, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158094211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).