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

C74H58Cl2N2S — CID 177085319

IUPAC1-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
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3ccccc3-c3ccccc3)c2)c2cc(Cl)cc(N(c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3csc4ccc(-c5ccccc5)cc34)c2Cl)cc1
InChIInChI=1S/C74H58Cl2N2S/c1-73(2,3)54-32-35-57(36-33-54)77(58-24-16-23-53(41-58)60-26-14-13-25-59(60)48-19-11-8-12-20-48)66-44-56(75)45-67(72(66)76)78(68-46-79-69-40-31-52(42-64(68)69)47-17-9-7-10-18-47)65-39-34-55(74(4,5)6)43-63(65)61-37-29-51-28-27-49-21-15-22-50-30-38-62(61)71(51)70(49)50/h7-46H,1-6H3
InChIKeyLSBDWRARXIYCGS-UHFFFAOYSA-N
MW1078.27 g/mol
LogP23.31
Rot. Bonds10

About 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

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 (PubChem CID 177085319) has the molecular formula C74H58Cl2N2S and a molecular weight of 1078.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID177085319
Molecular FormulaC74H58Cl2N2S
Molecular Weight1078.27 g/mol
Exact Mass1076.37
IUPAC Name1-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
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3ccccc3-c3ccccc3)c2)c2cc(Cl)cc(N(c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3csc4ccc(-c5ccccc5)cc34)c2Cl)cc1
InChIInChI=1S/C74H58Cl2N2S/c1-73(2,3)54-32-35-57(36-33-54)77(58-24-16-23-53(41-58)60-26-14-13-25-59(60)48-19-11-8-12-20-48)66-44-56(75)45-67(72(66)76)78(68-46-79-69-40-31-52(42-64(68)69)47-17-9-7-10-18-47)65-39-34-55(74(4,5)6)43-63(65)61-37-29-51-28-27-49-21-15-22-50-30-38-62(61)71(51)70(49)50/h7-46H,1-6H3
InChIKeyLSBDWRARXIYCGS-UHFFFAOYSA-N
XLogP23.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.27
LogP ≤ 523.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
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,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
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
3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
CID 177085454
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
CID 176592926
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
8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine
CID 177085418
1-N,6-N-bis(3,5-diphenylphenyl)-1-N,6-N-bis[4-(2,6-diphenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[4-(2,6-diphenylphenyl)phenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 163518435
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2cccc(-c3ccccc3-c3ccccc3)c2)c2cc(Cl)cc(N(c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3csc4ccc(-c5ccccc5)cc34)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is LSBDWRARXIYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58Cl2N2S/c1-73(2,3)54-32-35-57(36-33-54)77(58-24-16-23-53(41-58)60-26-14-13-25-59(60)48-19-11-8-12-20-48)66-44-56(75)45-67(72(66)76)78(68-46-79-69-40-31-52(42-64(68)69)47-17-9-7-10-18-47)65-39-34-55(74(4,5)6)43-63(65)61-37-29-51-28-27-49-21-15-22-50-30-38-62(61)71(51)70(49)50/h7-46H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1078.27 g/mol, XLogP of 23.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177085319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).