4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C42H29NP2S2 — CID 139428986

About 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 139428986) has the molecular formula C42H29NP2S2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 139428986
• Molecular Formula: C42H29NP2S2
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.12
• IUPAC Name: 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: S=P1(c2ccccc2)c2ccc(-c3ccccc3)cc2N2c3cc(-c4ccccc4)ccc3P(=S)(c3ccccc3)c3cccc1c32
• InChI: InChI=1S/C42H29NP2S2/c46-44(34-18-9-3-10-19-34)38-26-24-32(30-14-5-1-6-15-30)28-36(38)43-37-29-33(31-16-7-2-8-17-31)25-27-39(37)45(47,35-20-11-4-12-21-35)41-23-13-22-40(44)42(41)43/h1-29H
• InChIKey: NKLXVPJHKCCQEG-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	8.63
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 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 139428986) is 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is S=P1(c2ccccc2)c2ccc(-c3ccccc3)cc2N2c3cc(-c4ccccc4)ccc3P(=S)(c3ccccc3)c3cccc1c32.

What is the InChIKey of 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is NKLXVPJHKCCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NP2S2/c46-44(34-18-9-3-10-19-34)38-26-24-32(30-14-5-1-6-15-30)28-36(38)43-37-29-33(31-16-7-2-8-17-31)25-27-39(37)45(47,35-20-11-4-12-21-35)41-23-13-22-40(44)42(41)43/h1-29H.

What are the key properties of 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 673.78 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 139428986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).