3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine

C86H85ClN2 — CID 176593071

IUPAC3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1
InChIInChI=1S/C86H85ClN2/c1-82(2,3)61-39-30-56(31-40-61)57-36-48-66(49-37-57)88(77-53-47-65(86(13,14)15)55-75(77)60-38-52-74-72-24-17-16-22-70(72)71-23-18-19-25-73(71)76(74)54-60)78-28-21-29-79(80(78)87)89(67-50-45-64(46-51-67)85(10,11)12)81-68(58-32-41-62(42-33-58)83(4,5)6)26-20-27-69(81)59-34-43-63(44-35-59)84(7,8)9/h16-55H,1-15H3
InChIKeyIKQXDHYCKAXWMX-UHFFFAOYSA-N
MW1182.09 g/mol
LogP25.89
Rot. Bonds10

About 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine

3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine (PubChem CID 176593071) has the molecular formula C86H85ClN2 and a molecular weight of 1182.09 g/mol. Its IUPAC name is 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
PubChem CID176593071
Molecular FormulaC86H85ClN2
Molecular Weight1182.09 g/mol
Exact Mass1180.64
IUPAC Name3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1
InChIInChI=1S/C86H85ClN2/c1-82(2,3)61-39-30-56(31-40-61)57-36-48-66(49-37-57)88(77-53-47-65(86(13,14)15)55-75(77)60-38-52-74-72-24-17-16-22-70(72)71-23-18-19-25-73(71)76(74)54-60)78-28-21-29-79(80(78)87)89(67-50-45-64(46-51-67)85(10,11)12)81-68(58-32-41-62(42-33-58)83(4,5)6)26-20-27-69(81)59-34-43-63(44-35-59)84(7,8)9/h16-55H,1-15H3
InChIKeyIKQXDHYCKAXWMX-UHFFFAOYSA-N
XLogP25.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.09
LogP ≤ 525.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine with MolForge

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Related Compounds

1-N-(4-tert-butylphenyl)-1-N-[2-(4-tert-butylphenyl)phenyl]-3-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592882
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593005
4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170297188
4-tert-butyl-N-(2-phenanthren-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289851
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289912
1-N-(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2,5-dichloro-3-N-(5-phenyl-1-benzothiophen-3-yl)-1-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 177085319

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine?
The IUPAC name of 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine (CID 176593071) is 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1.
What is the InChIKey of 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine?
The InChIKey is IKQXDHYCKAXWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H85ClN2/c1-82(2,3)61-39-30-56(31-40-61)57-36-48-66(49-37-57)88(77-53-47-65(86(13,14)15)55-75(77)60-38-52-74-72-24-17-16-22-70(72)71-23-18-19-25-73(71)76(74)54-60)78-28-21-29-79(80(78)87)89(67-50-45-64(46-51-67)85(10,11)12)81-68(58-32-41-62(42-33-58)83(4,5)6)26-20-27-69(81)59-34-43-63(44-35-59)84(7,8)9/h16-55H,1-15H3.
What are the key properties of 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine?
3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine has a molecular weight of 1182.09 g/mol, XLogP of 25.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine is sourced from PubChem (CID 176593071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).