1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine

C135H147Cl3N6 — CID 161329962

About 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine

1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine (PubChem CID 161329962) has the molecular formula C135H147Cl3N6 and a molecular weight of 1960.06 g/mol. Its IUPAC name is 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
• PubChem CID: 161329962
• Molecular Formula: C135H147Cl3N6
• Molecular Weight: 1960.06 g/mol
• Exact Mass: 1957.08
• IUPAC Name: 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc(-c3cc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5Cl)cc4)cc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5Cl)cc4)c3)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C135H147Cl3N6/c1-88-79-118(124(136)121(82-88)142(112-67-43-100(44-68-112)130(13,14)15)113-69-45-101(46-70-113)131(16,17)18)139(109-61-37-97(38-62-109)127(4,5)6)106-55-31-91(32-56-106)94-85-95(92-33-57-107(58-34-92)140(110-63-39-98(40-64-110)128(7,8)9)119-80-89(2)83-122(125(119)137)143(114-71-47-102(48-72-114)132(19,20)21)115-73-49-103(50-74-115)133(22,23)24)87-96(86-94)93-35-59-108(60-36-93)141(111-65-41-99(42-66-111)129(10,11)12)120-81-90(3)84-123(126(120)138)144(116-75-51-104(52-76-116)134(25,26)27)117-77-53-105(54-78-117)135(28,29)30/h31-87H,1-30H3
• InChIKey: VLHAHWRICPJNOC-UHFFFAOYSA-N
• XLogP: 42.07
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1960.06
LogP ≤ 5	42.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?

The IUPAC name of 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine (CID 161329962) is 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine.

What is the SMILES notation for 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?

The canonical SMILES for 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine is Cc1cc(N(c2ccc(-c3cc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5Cl)cc4)cc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c5Cl)cc4)c3)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?

The InChIKey is VLHAHWRICPJNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H147Cl3N6/c1-88-79-118(124(136)121(82-88)142(112-67-43-100(44-68-112)130(13,14)15)113-69-45-101(46-70-113)131(16,17)18)139(109-61-37-97(38-62-109)127(4,5)6)106-55-31-91(32-56-106)94-85-95(92-33-57-107(58-34-92)140(110-63-39-98(40-64-110)128(7,8)9)119-80-89(2)83-122(125(119)137)143(114-71-47-102(48-72-114)132(19,20)21)115-73-49-103(50-74-115)133(22,23)24)87-96(86-94)93-35-59-108(60-36-93)141(111-65-41-99(42-66-111)129(10,11)12)120-81-90(3)84-123(126(120)138)144(116-75-51-104(52-76-116)134(25,26)27)117-77-53-105(54-78-117)135(28,29)30/h31-87H,1-30H3.

What are the key properties of 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine?

1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine has a molecular weight of 1960.06 g/mol, XLogP of 42.07, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 161329962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).