1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine

C66H68ClN3 — CID 170339159

IUPAC1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C66H68ClN3/c1-5-9-17-49-25-35-57(36-26-49)69(58-37-27-50(28-38-58)18-10-6-2)64-47-63(68(61-43-33-53-21-13-15-23-55(53)45-61)62-44-34-54-22-14-16-24-56(54)46-62)48-65(66(64)67)70(59-39-29-51(30-40-59)19-11-7-3)60-41-31-52(32-42-60)20-12-8-4/h13-16,21-48H,5-12,17-20H2,1-4H3
InChIKeyRLRHJONCTCWBNQ-UHFFFAOYSA-N
MW938.74 g/mol
LogP20.43
Rot. Bonds21

About 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine

1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine (PubChem CID 170339159) has the molecular formula C66H68ClN3 and a molecular weight of 938.74 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine
PubChem CID170339159
Molecular FormulaC66H68ClN3
Molecular Weight938.74 g/mol
Exact Mass937.51
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C66H68ClN3/c1-5-9-17-49-25-35-57(36-26-49)69(58-37-27-50(28-38-58)18-10-6-2)64-47-63(68(61-43-33-53-21-13-15-23-55(53)45-61)62-44-34-54-22-14-16-24-56(54)46-62)48-65(66(64)67)70(59-39-29-51(30-40-59)19-11-7-3)60-41-31-52(32-42-60)20-12-8-4/h13-16,21-48H,5-12,17-20H2,1-4H3
InChIKeyRLRHJONCTCWBNQ-UHFFFAOYSA-N
XLogP20.43
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.74
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine with MolForge

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Related Compounds

1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 139341417
4-N,4-N-bis[4-(4-butylphenyl)phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine;4-N,4-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine;2-N,6-N-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-ylnaphthalene-2,6-diamine;2-N,7-N-bis(4-methylphenyl)-2-N,7-N-dinaphthalen-1-ylphenanthrene-2,7-diamine;4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-methyl-N-(4-methylphenyl)-N-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]aniline
CID 162053979
5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 166928658
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
N-octyl-N-(4-octylphenyl)naphthalen-2-amine
CID 22735158
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842982
4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine
CID 176898390
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine (CID 170339159) is 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine?
The InChIKey is RLRHJONCTCWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68ClN3/c1-5-9-17-49-25-35-57(36-26-49)69(58-37-27-50(28-38-58)18-10-6-2)64-47-63(68(61-43-33-53-21-13-15-23-55(53)45-61)62-44-34-54-22-14-16-24-56(54)46-62)48-65(66(64)67)70(59-39-29-51(30-40-59)19-11-7-3)60-41-31-52(32-42-60)20-12-8-4/h13-16,21-48H,5-12,17-20H2,1-4H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine?
1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine has a molecular weight of 938.74 g/mol, XLogP of 20.43, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine is sourced from PubChem (CID 170339159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).