5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C44H34N2P2S2 — CID 139429159

IUPAC5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccnc(-c2cccc(-c3cc4c5c(c3)P(=S)(c3ccccc3)c3cc(C)ccc3N5c3ccc(C)cc3P4(=S)c3ccccc3)c2)c1
InChIInChI=1S/C44H34N2P2S2/c1-29-17-19-38-40(24-29)47(49,35-13-6-4-7-14-35)42-27-34(32-11-10-12-33(26-32)37-23-31(3)21-22-45-37)28-43-44(42)46(38)39-20-18-30(2)25-41(39)48(43,50)36-15-8-5-9-16-36/h4-28H,1-3H3
InChIKeyJSIZFDDNOVWUGG-UHFFFAOYSA-N
MW716.85 g/mol
LogP8.95
Rot. Bonds4

About 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 139429159) has the molecular formula C44H34N2P2S2 and a molecular weight of 716.85 g/mol. Its IUPAC name is 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID139429159
Molecular FormulaC44H34N2P2S2
Molecular Weight716.85 g/mol
Exact Mass716.16
IUPAC Name5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccnc(-c2cccc(-c3cc4c5c(c3)P(=S)(c3ccccc3)c3cc(C)ccc3N5c3ccc(C)cc3P4(=S)c3ccccc3)c2)c1
InChIInChI=1S/C44H34N2P2S2/c1-29-17-19-38-40(24-29)47(49,35-13-6-4-7-14-35)42-27-34(32-11-10-12-33(26-32)37-23-31(3)21-22-45-37)28-43-44(42)46(38)39-20-18-30(2)25-41(39)48(43,50)36-15-8-5-9-16-36/h4-28H,1-3H3
InChIKeyJSIZFDDNOVWUGG-UHFFFAOYSA-N
XLogP8.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 139429159) is 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccnc(-c2cccc(-c3cc4c5c(c3)P(=S)(c3ccccc3)c3cc(C)ccc3N5c3ccc(C)cc3P4(=S)c3ccccc3)c2)c1.
What is the InChIKey of 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is JSIZFDDNOVWUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2P2S2/c1-29-17-19-38-40(24-29)47(49,35-13-6-4-7-14-35)42-27-34(32-11-10-12-33(26-32)37-23-31(3)21-22-45-37)28-43-44(42)46(38)39-20-18-30(2)25-41(39)48(43,50)36-15-8-5-9-16-36/h4-28H,1-3H3.
What are the key properties of 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 716.85 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 139429159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).