3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine

C24H16NO2PS — CID 118220302

IUPAC3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine
SMILESCc1cnccc1-c1ccc2c3c1Oc1ccccc1P3(=S)c1ccccc1O2
InChIInChI=1S/C24H16NO2PS/c1-15-14-25-13-12-16(15)17-10-11-20-24-23(17)27-19-7-3-5-9-22(19)28(24,29)21-8-4-2-6-18(21)26-20/h2-14H,1H3
InChIKeyBTLVOVUMHIFJLO-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.02
Rot. Bonds1

About 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine

3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine (PubChem CID 118220302) has the molecular formula C24H16NO2PS and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine.

Molecular Properties

Compound Name3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine
PubChem CID118220302
Molecular FormulaC24H16NO2PS
Molecular Weight413.44 g/mol
Exact Mass413.06
IUPAC Name3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine
SMILESCc1cnccc1-c1ccc2c3c1Oc1ccccc1P3(=S)c1ccccc1O2
InChIInChI=1S/C24H16NO2PS/c1-15-14-25-13-12-16(15)17-10-11-20-24-23(17)27-19-7-3-5-9-22(19)28(24,29)21-8-4-2-6-18(21)26-20/h2-14H,1H3
InChIKeyBTLVOVUMHIFJLO-UHFFFAOYSA-N
XLogP5.02
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine?
The IUPAC name of 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine (CID 118220302) is 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine.
What is the SMILES notation for 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine?
The canonical SMILES for 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine is Cc1cnccc1-c1ccc2c3c1Oc1ccccc1P3(=S)c1ccccc1O2.
What is the InChIKey of 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine?
The InChIKey is BTLVOVUMHIFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO2PS/c1-15-14-25-13-12-16(15)17-10-11-20-24-23(17)27-19-7-3-5-9-22(19)28(24,29)21-8-4-2-6-18(21)26-20/h2-14H,1H3.
What are the key properties of 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine?
3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine has a molecular weight of 413.44 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)pyridine is sourced from PubChem (CID 118220302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).