5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 153425002

About 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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

5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 153425002) has the molecular formula C33H27NP2S2 and a molecular weight of 573.73 g/mol. Its IUPAC name is 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 Name: 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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: 153425002
• Molecular Formula: C33H27NP2S2
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.17
• IUPAC Name: 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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
• SMILES: [2H]c1c([2H])c([2H])c(P2(=S)c3cc(C)ccc3N3c4ccc(C)cc4P(=S)(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(C)cc2c43)c([2H])c1[2H]
• InChI: InChI=1S/C33H27NP2S2/c1-22-14-16-27-29(18-22)35(37,25-10-6-4-7-11-25)31-20-24(3)21-32-33(31)34(27)28-17-15-23(2)19-30(28)36(32,38)26-12-8-5-9-13-26/h4-21H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
• InChIKey: SHRLVGKEAXKZJY-MIPJZDBJSA-N
• XLogP: 6.22
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 153425002) is 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 [2H]c1c([2H])c([2H])c(P2(=S)c3cc(C)ccc3N3c4ccc(C)cc4P(=S)(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(C)cc2c43)c([2H])c1[2H].

What is the InChIKey of 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 SHRLVGKEAXKZJY-MIPJZDBJSA-N. The full InChI is InChI=1S/C33H27NP2S2/c1-22-14-16-27-29(18-22)35(37,25-10-6-4-7-11-25)31-20-24(3)21-32-33(31)34(27)28-17-15-23(2)19-30(28)36(32,38)26-12-8-5-9-13-26/h4-21H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.

What are the key properties of 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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?

5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 573.73 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 5,11,17-trimethyl-8,14-bis(2,3,4,5,6-pentadeuteriophenyl)-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 153425002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).