4,11,18-trimethyl-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

C33H27NP2S2 — CID 139429074

IUPAC4,11,18-trimethyl-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
SMILESCc1ccc2c(c1)N1c3cc(C)ccc3P(=S)(c3ccccc3)c3cc(C)cc(c31)P2(=S)c1ccccc1
InChIInChI=1S/C33H27NP2S2/c1-22-14-16-29-27(18-22)34-28-19-23(2)15-17-30(28)36(38,26-12-8-5-9-13-26)32-21-24(3)20-31(33(32)34)35(29,37)25-10-6-4-7-11-25/h4-21H,1-3H3
InChIKeyWBNPJSPXSRISTL-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.22
Rot. Bonds2

About 4,11,18-trimethyl-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

4,11,18-trimethyl-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 139429074) has the molecular formula C33H27NP2S2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 4,11,18-trimethyl-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 Name4,11,18-trimethyl-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 CID139429074
Molecular FormulaC33H27NP2S2
Molecular Weight563.67 g/mol
Exact Mass563.11
IUPAC Name4,11,18-trimethyl-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
SMILESCc1ccc2c(c1)N1c3cc(C)ccc3P(=S)(c3ccccc3)c3cc(C)cc(c31)P2(=S)c1ccccc1
InChIInChI=1S/C33H27NP2S2/c1-22-14-16-29-27(18-22)34-28-19-23(2)15-17-30(28)36(38,26-12-8-5-9-13-26)32-21-24(3)20-31(33(32)34)35(29,37)25-10-6-4-7-11-25/h4-21H,1-3H3
InChIKeyWBNPJSPXSRISTL-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,11,18-trimethyl-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 4,11,18-trimethyl-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 4,11,18-trimethyl-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 139429074) is 4,11,18-trimethyl-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 4,11,18-trimethyl-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 4,11,18-trimethyl-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 Cc1ccc2c(c1)N1c3cc(C)ccc3P(=S)(c3ccccc3)c3cc(C)cc(c31)P2(=S)c1ccccc1.
What is the InChIKey of 4,11,18-trimethyl-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 WBNPJSPXSRISTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NP2S2/c1-22-14-16-29-27(18-22)34-28-19-23(2)15-17-30(28)36(38,26-12-8-5-9-13-26)32-21-24(3)20-31(33(32)34)35(29,37)25-10-6-4-7-11-25/h4-21H,1-3H3.
What are the key properties of 4,11,18-trimethyl-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?
4,11,18-trimethyl-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 563.67 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,18-trimethyl-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 139429074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).