3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine

C74H95N3 — CID 167394661

About 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine

3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine (PubChem CID 167394661) has the molecular formula C74H95N3 and a molecular weight of 1026.59 g/mol. Its IUPAC name is 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine
• PubChem CID: 167394661
• Molecular Formula: C74H95N3
• Molecular Weight: 1026.59 g/mol
• Exact Mass: 1025.75
• IUPAC Name: 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc3c(c2)C(C)(C)CC3(C)C)c2cc3c(cc2C)C(C)(C)CC3(C)C)c(C)c(N(c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)ccc2C)c2cc3c(cc2C)C(C)(C)CC3(C)C)c1
• InChI: InChI=1S/C74H95N3/c1-45-33-64(75(51-28-29-53-56(38-51)70(15,16)42-67(53,9)10)62-40-57-54(35-47(62)3)68(11,12)43-71(57,17)18)49(5)65(34-45)76(63-41-58-55(36-48(63)4)69(13,14)44-72(58,19)20)61-39-52(27-25-46(61)2)77-60-30-26-50(66(6,7)8)37-59(60)73(21)31-23-24-32-74(73,77)22/h25-30,33-41H,23-24,31-32,42-44H2,1-22H3
• InChIKey: VNUBWCAATFHYAK-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.59
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine (CID 167394661) is 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine is Cc1cc(N(c2ccc3c(c2)C(C)(C)CC3(C)C)c2cc3c(cc2C)C(C)(C)CC3(C)C)c(C)c(N(c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)ccc2C)c2cc3c(cc2C)C(C)(C)CC3(C)C)c1.

What is the InChIKey of 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine?

The InChIKey is VNUBWCAATFHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H95N3/c1-45-33-64(75(51-28-29-53-56(38-51)70(15,16)42-67(53,9)10)62-40-57-54(35-47(62)3)68(11,12)43-71(57,17)18)49(5)65(34-45)76(63-41-58-55(36-48(63)4)69(13,14)44-72(58,19)20)61-39-52(27-25-46(61)2)77-60-30-26-50(66(6,7)8)37-59(60)73(21)31-23-24-32-74(73,77)22/h25-30,33-41H,23-24,31-32,42-44H2,1-22H3.

What are the key properties of 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine?

3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine has a molecular weight of 1026.59 g/mol, XLogP of 21.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 167394661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).