6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene

C89H76N2 — CID 59357130

About 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene

6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene (PubChem CID 59357130) has the molecular formula C89H76N2 and a molecular weight of 1173.60 g/mol. Its IUPAC name is 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene
• PubChem CID: 59357130
• Molecular Formula: C89H76N2
• Molecular Weight: 1173.60 g/mol
• Exact Mass: 1172.60
• IUPAC Name: 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3c4cc(ccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2c1)-n1c2ccc(C(C)(C)C)cc2c2cc(ccc21)C(C)(C)c1cccc(c1)-c1cc(-c2ccccc2)cc-3c1
• InChI: InChI=1S/C89H76N2/c1-86(2,3)65-30-38-80-74(49-65)75-50-66(87(4,5)6)31-39-81(75)90(80)70-34-37-73-78(53-70)84(63-44-59(55-22-15-12-16-23-55)42-60(45-63)56-24-17-13-18-25-56)72-36-35-71-54-79(72)85(73)64-46-61(57-26-19-14-20-27-57)43-62(47-64)58-28-21-29-68(48-58)89(10,11)69-33-41-83-77(52-69)76-51-67(88(7,8)9)32-40-82(76)91(71)83/h12-54H,1-11H3
• InChIKey: FQPLLWCLLAESMI-UHFFFAOYSA-N
• XLogP: 24.72
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.60
LogP ≤ 5	24.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene?

The IUPAC name of 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene (CID 59357130) is 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene.

What is the SMILES notation for 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene?

The canonical SMILES for 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3c4cc(ccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2c1)-n1c2ccc(C(C)(C)C)cc2c2cc(ccc21)C(C)(C)c1cccc(c1)-c1cc(-c2ccccc2)cc-3c1.

What is the InChIKey of 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene?

The InChIKey is FQPLLWCLLAESMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H76N2/c1-86(2,3)65-30-38-80-74(49-65)75-50-66(87(4,5)6)31-39-81(75)90(80)70-34-37-73-78(53-70)84(63-44-59(55-22-15-12-16-23-55)42-60(45-63)56-24-17-13-18-25-56)72-36-35-71-54-79(72)85(73)64-46-61(57-26-19-14-20-27-57)43-62(47-64)58-28-21-29-68(48-58)89(10,11)69-33-41-83-77(52-69)76-51-67(88(7,8)9)32-40-82(76)91(71)83/h12-54H,1-11H3.

What are the key properties of 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene?

6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene has a molecular weight of 1173.60 g/mol, XLogP of 24.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-29-(3,6-ditert-butylcarbazol-9-yl)-32-(3,5-diphenylphenyl)-14,14-dimethyl-22-phenyl-2-azanonacyclo[23.10.2.19,13.115,19.120,24.02,10.03,8.026,31.033,37]tetraconta-1(36),3(8),4,6,9,11,13(40),15,17,19(39),20(38),21,23,25,27,29,31,33(37),34-nonadecaene is sourced from PubChem (CID 59357130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).