13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C45H29N2OP — CID 134453877

IUPAC13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1
InChIInChI=1S/C45H29N2OP/c48-49(35-12-3-1-4-13-35,36-14-5-2-6-15-36)37-24-21-32-27-31(19-20-33(32)28-37)34-23-25-39-40-26-22-30-11-7-8-16-38(30)44(40)45-46-41-17-9-10-18-42(41)47(45)43(39)29-34/h1-29H
InChIKeyOTOIUGVARMNRDG-UHFFFAOYSA-N
MW644.71 g/mol
LogP10.41
Rot. Bonds4

About 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 134453877) has the molecular formula C45H29N2OP and a molecular weight of 644.71 g/mol. Its IUPAC name is 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID134453877
Molecular FormulaC45H29N2OP
Molecular Weight644.71 g/mol
Exact Mass644.20
IUPAC Name13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1
InChIInChI=1S/C45H29N2OP/c48-49(35-12-3-1-4-13-35,36-14-5-2-6-15-36)37-24-21-32-27-31(19-20-33(32)28-37)34-23-25-39-40-26-22-30-11-7-8-16-38(30)44(40)45-46-41-17-9-10-18-42(41)47(45)43(39)29-34/h1-29H
InChIKeyOTOIUGVARMNRDG-UHFFFAOYSA-N
XLogP10.41
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene 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

13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134453891
6-dinaphthalen-2-ylphosphoryl-13-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
CID 134336805
14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene
CID 134336591
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453866
6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 134336545
4,11-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;17-diphenylphosphoryl-11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-diphenylphosphoryl-5-[naphthalen-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 159309097
13-diphenylphosphoryl-21-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134336789
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134453966
[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336798
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
[6-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
CID 134453980
13-diphenylphosphoryl-6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-selanylidene-λ5-phosphane;[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 159787963

Frequently Asked Questions

What is the IUPAC name of 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 134453877) is 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1.
What is the InChIKey of 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is OTOIUGVARMNRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N2OP/c48-49(35-12-3-1-4-13-35,36-14-5-2-6-15-36)37-24-21-32-27-31(19-20-33(32)28-37)34-23-25-39-40-26-22-30-11-7-8-16-38(30)44(40)45-46-41-17-9-10-18-42(41)47(45)43(39)29-34/h1-29H.
What are the key properties of 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 644.71 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 134453877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).