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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane

C39H25N2PS — CID 134336413

IUPAC14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2ccc3ccccc3c2c1)c1ccc2nc3c4ccccc4c4ccccc4n3c2c1
InChIInChI=1S/C39H25N2PS/c43-42(28-11-2-1-3-12-28,29-21-20-27-19-18-26-10-4-5-13-31(26)35(27)24-29)30-22-23-36-38(25-30)41-37-17-9-8-15-33(37)32-14-6-7-16-34(32)39(41)40-36/h1-25H
InChIKeyXMBXLKXVGKMFJP-UHFFFAOYSA-N
MW584.68 g/mol
LogP8.86
Rot. Bonds3

About 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane

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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 134336413) has the molecular formula C39H25N2PS and a molecular weight of 584.68 g/mol. Its IUPAC name is 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane
PubChem CID134336413
Molecular FormulaC39H25N2PS
Molecular Weight584.68 g/mol
Exact Mass584.15
IUPAC Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2ccc3ccccc3c2c1)c1ccc2nc3c4ccccc4c4ccccc4n3c2c1
InChIInChI=1S/C39H25N2PS/c43-42(28-11-2-1-3-12-28,29-21-20-27-19-18-26-10-4-5-13-31(26)35(27)24-29)30-22-23-36-38(25-30)41-37-17-9-8-15-33(37)32-14-6-7-16-34(32)39(41)40-36/h1-25H
InChIKeyXMBXLKXVGKMFJP-UHFFFAOYSA-N
XLogP8.86
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 58.86
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 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane 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

[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163459089
[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
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane
CID 134336299
(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
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
[7-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-dinaphthalen-2-yl-sulfanylidene-λ5-phosphane
CID 163989010
[3-(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-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163989074
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
(21-naphthalen-2-yl-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-dodecaen-13-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 134336792
[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
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-decaen-17-yl-phenyl-pyridin-3-yl-selanylidene-λ5-phosphane
CID 154586533
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-diphenyl-sulfanylidene-λ5-phosphane
CID 134341846

Frequently Asked Questions

What is the IUPAC name of 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane (CID 134336413) is 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc2ccc3ccccc3c2c1)c1ccc2nc3c4ccccc4c4ccccc4n3c2c1.
What is the InChIKey of 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is XMBXLKXVGKMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2PS/c43-42(28-11-2-1-3-12-28,29-21-20-27-19-18-26-10-4-5-13-31(26)35(27)24-29)30-22-23-36-38(25-30)41-37-17-9-8-15-33(37)32-14-6-7-16-34(32)39(41)40-36/h1-25H.
What are the key properties of 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane?
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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 584.68 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134336413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).