5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C75H93N3 — CID 166805978

About 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 166805978) has the molecular formula C75H93N3 and a molecular weight of 1036.59 g/mol. Its IUPAC name is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 166805978
• Molecular Formula: C75H93N3
• Molecular Weight: 1036.59 g/mol
• Exact Mass: 1035.74
• IUPAC Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1C3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C75H93N3/c1-44-33-63-66-64(34-44)77(60-41-55-52(36-46(60)3)69(9,10)30-32-71(55,13)14)62-42-56-53(72(15,16)43-73(56,17)18)39-50(62)65(66)49-25-24-48(38-61(49)76(63)59-40-54-51(35-45(59)2)68(7,8)29-31-70(54,11)12)78-58-26-23-47(67(4,5)6)37-57(58)74(19)27-21-22-28-75(74,78)20/h23-26,33-42,65H,21-22,27-32,43H2,1-20H3
• InChIKey: LGQCEFPXFCQWSQ-UHFFFAOYSA-N
• XLogP: 21.05
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.59
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 166805978) is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1C3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is LGQCEFPXFCQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93N3/c1-44-33-63-66-64(34-44)77(60-41-55-52(36-46(60)3)69(9,10)30-32-71(55,13)14)62-42-56-53(72(15,16)43-73(56,17)18)39-50(62)65(66)49-25-24-48(38-61(49)76(63)59-40-54-51(35-45(59)2)68(7,8)29-31-70(54,11)12)78-58-26-23-47(67(4,5)6)37-57(58)74(19)27-21-22-28-75(74,78)20/h23-26,33-42,65H,21-22,27-32,43H2,1-20H3.

What are the key properties of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 1036.59 g/mol, XLogP of 21.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 166805978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).