11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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

C33H21F6NP2S2 — CID 139428903

IUPAC11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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
SMILESCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(C(F)(F)F)ccc1N3c1ccc(C(F)(F)F)cc1P2(=S)c1ccccc1
InChIInChI=1S/C33H21F6NP2S2/c1-20-16-29-31-30(17-20)42(44,24-10-6-3-7-11-24)28-19-22(33(37,38)39)13-15-26(28)40(31)25-14-12-21(32(34,35)36)18-27(25)41(29,43)23-8-4-2-5-9-23/h2-19H,1H3
InChIKeySGGSFQUKIQINNO-UHFFFAOYSA-N
MW671.61 g/mol
LogP7.64
Rot. Bonds2

About 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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

11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 139428903) has the molecular formula C33H21F6NP2S2 and a molecular weight of 671.61 g/mol. Its IUPAC name is 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 Name11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 CID139428903
Molecular FormulaC33H21F6NP2S2
Molecular Weight671.61 g/mol
Exact Mass671.05
IUPAC Name11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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
SMILESCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(C(F)(F)F)ccc1N3c1ccc(C(F)(F)F)cc1P2(=S)c1ccccc1
InChIInChI=1S/C33H21F6NP2S2/c1-20-16-29-31-30(17-20)42(44,24-10-6-3-7-11-24)28-19-22(33(37,38)39)13-15-26(28)40(31)25-14-12-21(32(34,35)36)18-27(25)41(29,43)23-8-4-2-5-9-23/h2-19H,1H3
InChIKeySGGSFQUKIQINNO-UHFFFAOYSA-N
XLogP7.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 139428903) is 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 Cc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(C(F)(F)F)ccc1N3c1ccc(C(F)(F)F)cc1P2(=S)c1ccccc1.
What is the InChIKey of 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 SGGSFQUKIQINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F6NP2S2/c1-20-16-29-31-30(17-20)42(44,24-10-6-3-7-11-24)28-19-22(33(37,38)39)13-15-26(28)40(31)25-14-12-21(32(34,35)36)18-27(25)41(29,43)23-8-4-2-5-9-23/h2-19H,1H3.
What are the key properties of 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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?
11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 671.61 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-5,17-bis(trifluoromethyl)-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 139428903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).