bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C78H98P6S4 — CID 90762513

About bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 90762513) has the molecular formula C78H98P6S4 and a molecular weight of 1349.75 g/mol. Its IUPAC name is bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

• Compound Name: bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
• PubChem CID: 90762513
• Molecular Formula: C78H98P6S4
• Molecular Weight: 1349.75 g/mol
• Exact Mass: 1348.50
• IUPAC Name: bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
• SMILES: CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)s2)sc1C.PP(P)P(P)P
• InChI: InChI=1S/C78H90S4.H8P6/c1-9-11-13-15-17-19-21-23-25-27-29-59-48-71(80-58(59)8)72-49-60(30-28-26-24-22-20-18-16-14-12-10-2)74(81-72)73-52-70-76(82-73)66-51-67-65(50-68(66)78(70,63-43-35-55(5)36-44-63)64-45-37-56(6)38-46-64)75-69(47-57(7)79-75)77(67,61-39-31-53(3)32-40-61)62-41-33-54(4)34-42-62;1-5(2)6(3)4/h31-52H,9-30H2,1-8H3;1-4H2
• InChIKey: IZXOKUJBWHXVTB-UHFFFAOYSA-N
• XLogP: 27.80
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.75
LogP ≤ 5	27.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?

The IUPAC name of bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 90762513) is bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

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

The canonical SMILES for bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)s2)sc1C.PP(P)P(P)P.

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

The InChIKey is IZXOKUJBWHXVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H90S4.H8P6/c1-9-11-13-15-17-19-21-23-25-27-29-59-48-71(80-58(59)8)72-49-60(30-28-26-24-22-20-18-16-14-12-10-2)74(81-72)73-52-70-76(82-73)66-51-67-65(50-68(66)78(70,63-43-35-55(5)36-44-63)64-45-37-56(6)38-46-64)75-69(47-57(7)79-75)77(67,61-39-31-53(3)32-40-61)62-41-33-54(4)34-42-62;1-5(2)6(3)4/h31-52H,9-30H2,1-8H3;1-4H2.

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

bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 1349.75 g/mol, XLogP of 27.80, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 90762513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).