11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C42H29N3O2P2 — CID 134336479

IUPAC11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4n3c2c1
InChIInChI=1S/C42H29N3O2P2/c46-48(30-14-5-1-6-15-30,31-16-7-2-8-17-31)34-23-25-36-39(28-34)45-40-29-35(24-26-38(40)44-42(45)37-22-13-27-43-41(36)37)49(47,32-18-9-3-10-19-32)33-20-11-4-12-21-33/h1-29H
InChIKeyJFQROTGWTIRCOX-UHFFFAOYSA-N
MW669.66 g/mol
LogP7.47
Rot. Bonds6

About 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 134336479) has the molecular formula C42H29N3O2P2 and a molecular weight of 669.66 g/mol. Its IUPAC name is 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
PubChem CID134336479
Molecular FormulaC42H29N3O2P2
Molecular Weight669.66 g/mol
Exact Mass669.17
IUPAC Name11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4n3c2c1
InChIInChI=1S/C42H29N3O2P2/c46-48(30-14-5-1-6-15-30,31-16-7-2-8-17-31)34-23-25-36-39(28-34)45-40-29-35(24-26-38(40)44-42(45)37-22-13-27-43-41(36)37)49(47,32-18-9-3-10-19-32)33-20-11-4-12-21-33/h1-29H
InChIKeyJFQROTGWTIRCOX-UHFFFAOYSA-N
XLogP7.47
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.66
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene with MolForge

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Related Compounds

diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane
CID 154586300
11-diphenylphosphoryl-17-phenyl-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
CID 134336504
7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336609
[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-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336512
17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 134336279
6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 134336465
7-[phenyl-(4-phenylphenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336657
(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane
CID 134336522
(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 148645003
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
[11-(5-diphenylphosphoryl-2-pyridinyl)-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-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336994
5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene
CID 163710280

Frequently Asked Questions

What is the IUPAC name of 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 134336479) is 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4n3c2c1.
What is the InChIKey of 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The InChIKey is JFQROTGWTIRCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O2P2/c46-48(30-14-5-1-6-15-30,31-16-7-2-8-17-31)34-23-25-36-39(28-34)45-40-29-35(24-26-38(40)44-42(45)37-22-13-27-43-41(36)37)49(47,32-18-9-3-10-19-32)33-20-11-4-12-21-33/h1-29H.
What are the key properties of 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 669.66 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 134336479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).