2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine

C42H29N2O2PS — CID 118219845

IUPAC2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine
SMILESCc1cccc(-c2ccc(-c3cccc4c3Oc3cccc5c3P4(=S)c3cccc(-c4ccc(-c6cccc(C)n6)cc4)c3O5)cc2)n1
InChIInChI=1S/C42H29N2O2PS/c1-26-8-3-12-34(43-26)30-22-18-28(19-23-30)32-10-5-16-38-40(32)45-36-14-7-15-37-42(36)47(38,48)39-17-6-11-33(41(39)46-37)29-20-24-31(25-21-29)35-13-4-9-27(2)44-35/h3-25H,1-2H3
InChIKeyQWLFAFKPSNXDPJ-UHFFFAOYSA-N
MW656.75 g/mol
LogP9.73
Rot. Bonds4

About 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine

2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine (PubChem CID 118219845) has the molecular formula C42H29N2O2PS and a molecular weight of 656.75 g/mol. Its IUPAC name is 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine
PubChem CID118219845
Molecular FormulaC42H29N2O2PS
Molecular Weight656.75 g/mol
Exact Mass656.17
IUPAC Name2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine
SMILESCc1cccc(-c2ccc(-c3cccc4c3Oc3cccc5c3P4(=S)c3cccc(-c4ccc(-c6cccc(C)n6)cc4)c3O5)cc2)n1
InChIInChI=1S/C42H29N2O2PS/c1-26-8-3-12-34(43-26)30-22-18-28(19-23-30)32-10-5-16-38-40(32)45-36-14-7-15-37-42(36)47(38,48)39-17-6-11-33(41(39)46-37)29-20-24-31(25-21-29)35-13-4-9-27(2)44-35/h3-25H,1-2H3
InChIKeyQWLFAFKPSNXDPJ-UHFFFAOYSA-N
XLogP9.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?
The IUPAC name of 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine (CID 118219845) is 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine.
What is the SMILES notation for 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?
The canonical SMILES for 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine is Cc1cccc(-c2ccc(-c3cccc4c3Oc3cccc5c3P4(=S)c3cccc(-c4ccc(-c6cccc(C)n6)cc4)c3O5)cc2)n1.
What is the InChIKey of 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?
The InChIKey is QWLFAFKPSNXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N2O2PS/c1-26-8-3-12-34(43-26)30-22-18-28(19-23-30)32-10-5-16-38-40(32)45-36-14-7-15-37-42(36)47(38,48)39-17-6-11-33(41(39)46-37)29-20-24-31(25-21-29)35-13-4-9-27(2)44-35/h3-25H,1-2H3.
What are the key properties of 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine?
2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine has a molecular weight of 656.75 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[16-[4-(6-methyl-2-pyridinyl)phenyl]-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]phenyl]pyridine is sourced from PubChem (CID 118219845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).