[17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane

C65H61B2NP2S2 — CID 153424861

About [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane

[17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 153424861) has the molecular formula C65H61B2NP2S2 and a molecular weight of 1003.92 g/mol. Its IUPAC name is [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 153424861
• Molecular Formula: C65H61B2NP2S2
• Molecular Weight: 1003.92 g/mol
• Exact Mass: 1003.39
• IUPAC Name: [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: Cc1cc2c3c(c1)B(c1c(C)c(C)c(C)c(C)c1C)c1cc(P(=S)(c4ccccc4)c4ccccc4)ccc1N3c1ccc(P(=S)(c3ccccc3)c3ccccc3)cc1B2c1c(C)c(C)c(C)c(C)c1C
• InChI: InChI=1S/C65H61B2NP2S2/c1-40-36-59-65-60(37-40)67(64-49(10)45(6)42(3)46(7)50(64)11)58-39-56(70(72,53-28-20-14-21-29-53)54-30-22-15-23-31-54)33-35-62(58)68(65)61-34-32-55(69(71,51-24-16-12-17-25-51)52-26-18-13-19-27-52)38-57(61)66(59)63-47(8)43(4)41(2)44(5)48(63)9/h12-39H,1-11H3
• InChIKey: YEFXCETVYMMJEI-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.92
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 153424861) is [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane is Cc1cc2c3c(c1)B(c1c(C)c(C)c(C)c(C)c1C)c1cc(P(=S)(c4ccccc4)c4ccccc4)ccc1N3c1ccc(P(=S)(c3ccccc3)c3ccccc3)cc1B2c1c(C)c(C)c(C)c(C)c1C.

What is the InChIKey of [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is YEFXCETVYMMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61B2NP2S2/c1-40-36-59-65-60(37-40)67(64-49(10)45(6)42(3)46(7)50(64)11)58-39-56(70(72,53-28-20-14-21-29-53)54-30-22-15-23-31-54)33-35-62(58)68(65)61-34-32-55(69(71,51-24-16-12-17-25-51)52-26-18-13-19-27-52)38-57(61)66(59)63-47(8)43(4)41(2)44(5)48(63)9/h12-39H,1-11H3.

What are the key properties of [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 1003.92 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [17-diphenylphosphinothioyl-11-methyl-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 153424861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).