1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane

C95H124P2 — CID 177434695

IUPAC1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane
SMILESCCCC12c3cc4c(cc3C(P3CP3C35c6cc7c(cc6C(CCC)(c6cc8c(cc63)C(C)(C)CCC8(C)C)c3cc6c(cc35)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)(c3cc5c(cc31)C(C)(C)CCC5(C)C)c1cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
InChIInChI=1S/C95H124P2/c1-27-29-92-68-43-56-62(86(15,16)37-31-80(56,3)4)49-74(68)94(75-50-63-57(44-69(75)92)81(5,6)32-38-87(63,17)18,76-51-64-58(45-70(76)92)82(7,8)33-39-88(64,19)20)96-55-97(96)95-77-52-65-59(83(9,10)34-40-89(65,21)22)46-71(77)93(30-28-2,72-47-60-66(53-78(72)95)90(23,24)41-35-84(60,11)12)73-48-61-67(54-79(73)95)91(25,26)42-36-85(61,13)14/h43-54H,27-42,55H2,1-26H3
InChIKeyXZLWUUJKFCGQPN-UHFFFAOYSA-N
MW1327.98 g/mol
LogP26.44
Rot. Bonds6

About 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane

1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane (PubChem CID 177434695) has the molecular formula C95H124P2 and a molecular weight of 1327.98 g/mol. Its IUPAC name is 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane.

Molecular Properties

Compound Name1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane
PubChem CID177434695
Molecular FormulaC95H124P2
Molecular Weight1327.98 g/mol
Exact Mass1326.92
IUPAC Name1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane
SMILESCCCC12c3cc4c(cc3C(P3CP3C35c6cc7c(cc6C(CCC)(c6cc8c(cc63)C(C)(C)CCC8(C)C)c3cc6c(cc35)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)(c3cc5c(cc31)C(C)(C)CCC5(C)C)c1cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
InChIInChI=1S/C95H124P2/c1-27-29-92-68-43-56-62(86(15,16)37-31-80(56,3)4)49-74(68)94(75-50-63-57(44-69(75)92)81(5,6)32-38-87(63,17)18,76-51-64-58(45-70(76)92)82(7,8)33-39-88(64,19)20)96-55-97(96)95-77-52-65-59(83(9,10)34-40-89(65,21)22)46-71(77)93(30-28-2,72-47-60-66(53-78(72)95)90(23,24)41-35-84(60,11)12)73-48-61-67(54-79(73)95)91(25,26)42-36-85(61,13)14/h43-54H,27-42,55H2,1-26H3
InChIKeyXZLWUUJKFCGQPN-UHFFFAOYSA-N
XLogP26.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.98
LogP ≤ 526.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane?
The IUPAC name of 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane (CID 177434695) is 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane.
What is the SMILES notation for 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane?
The canonical SMILES for 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane is CCCC12c3cc4c(cc3C(P3CP3C35c6cc7c(cc6C(CCC)(c6cc8c(cc63)C(C)(C)CCC8(C)C)c3cc6c(cc35)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)(c3cc5c(cc31)C(C)(C)CCC5(C)C)c1cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.
What is the InChIKey of 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane?
The InChIKey is XZLWUUJKFCGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H124P2/c1-27-29-92-68-43-56-62(86(15,16)37-31-80(56,3)4)49-74(68)94(75-50-63-57(44-69(75)92)81(5,6)32-38-87(63,17)18,76-51-64-58(45-70(76)92)82(7,8)33-39-88(64,19)20)96-55-97(96)95-77-52-65-59(83(9,10)34-40-89(65,21)22)46-71(77)93(30-28-2,72-47-60-66(53-78(72)95)90(23,24)41-35-84(60,11)12)73-48-61-67(54-79(73)95)91(25,26)42-36-85(61,13)14/h43-54H,27-42,55H2,1-26H3.
What are the key properties of 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane?
1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane has a molecular weight of 1327.98 g/mol, XLogP of 26.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5,5,8,8,16,16,19,19,26,26,29,29-dodecamethyl-12-propyl-1-octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,9,13(22),14,20,23(32),24,30-nonaenyl)diphosphirane is sourced from PubChem (CID 177434695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).