bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C80H104N2P18S5 — CID 91330749

About bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 91330749) has the molecular formula C80H104N2P18S5 and a molecular weight of 1811.59 g/mol. Its IUPAC name is bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 91330749
• Molecular Formula: C80H104N2P18S5
• Molecular Weight: 1811.59 g/mol
• Exact Mass: 1810.21
• IUPAC Name: bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s3)sc2-4)cc1.PP(P)P(P(P)P)P(P(P)P)P(P(P)P)P(P)P
• InChI: InChI=1S/C80H84N2S5.H20P18/c1-7-11-15-19-23-55-28-36-59(37-29-55)79(60-38-30-56(31-39-60)24-20-16-12-8-2)67-51-66-68(50-65(67)77-69(79)49-54(6)84-77)80(61-40-32-57(33-41-61)25-21-17-13-9-3,62-42-34-58(35-43-62)26-22-18-14-10-4)70-52-74(86-78(66)70)73-48-47-72(85-73)64-45-44-63(71-46-27-53(5)83-71)75-76(64)82-87-81-75;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h27-52H,7-26H2,1-6H3;1-10H2
• InChIKey: QMPIPCZTZUMSPA-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1811.59
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 91330749) is bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s3)sc2-4)cc1.PP(P)P(P(P)P)P(P(P)P)P(P(P)P)P(P)P.

What is the InChIKey of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is QMPIPCZTZUMSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H84N2S5.H20P18/c1-7-11-15-19-23-55-28-36-59(37-29-55)79(60-38-30-56(31-39-60)24-20-16-12-8-2)67-51-66-68(50-65(67)77-69(79)49-54(6)84-77)80(61-40-32-57(33-41-61)25-21-17-13-9-3,62-42-34-58(35-43-62)26-22-18-14-10-4)70-52-74(86-78(66)70)73-48-47-72(85-73)64-45-44-63(71-46-27-53(5)83-71)75-76(64)82-87-81-75;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h27-52H,7-26H2,1-6H3;1-10H2.

What are the key properties of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1811.59 g/mol, XLogP of 34.92, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 91330749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).