2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine

C62H50N2 — CID 59546706

IUPAC2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c2ccccc2c1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C62H50N2/c1-62(2,3)59-44-60(63(53-36-28-49(29-37-53)45-18-8-4-9-19-45)54-38-30-50(31-39-54)46-20-10-5-11-21-46)57-26-16-17-27-58(57)61(59)64(55-40-32-51(33-41-55)47-22-12-6-13-23-47)56-42-34-52(35-43-56)48-24-14-7-15-25-48/h4-44H,1-3H3
InChIKeyCIMLUESQUFCBCP-UHFFFAOYSA-N
MW823.10 g/mol
LogP17.74
Rot. Bonds10

About 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine

2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine (PubChem CID 59546706) has the molecular formula C62H50N2 and a molecular weight of 823.10 g/mol. Its IUPAC name is 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine.

Molecular Properties

Compound Name2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
PubChem CID59546706
Molecular FormulaC62H50N2
Molecular Weight823.10 g/mol
Exact Mass822.40
IUPAC Name2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c2ccccc2c1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C62H50N2/c1-62(2,3)59-44-60(63(53-36-28-49(29-37-53)45-18-8-4-9-19-45)54-38-30-50(31-39-54)46-20-10-5-11-21-46)57-26-16-17-27-58(57)61(59)64(55-40-32-51(33-41-55)47-22-12-6-13-23-47)56-42-34-52(35-43-56)48-24-14-7-15-25-48/h4-44H,1-3H3
InChIKeyCIMLUESQUFCBCP-UHFFFAOYSA-N
XLogP17.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 176757426
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)phenanthrene-9,10-diamine
CID 22105096
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487448
2-tert-butyl-N-(4-dibenzofuran-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 176781189
N-(2-tert-butylnaphthalen-1-yl)-N-(4-methylphenyl)-17-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 171728308
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
CID 89107181
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 156546852
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine?
The IUPAC name of 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine (CID 59546706) is 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine.
What is the SMILES notation for 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine?
The canonical SMILES for 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine is CC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c2ccccc2c1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine?
The InChIKey is CIMLUESQUFCBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2/c1-62(2,3)59-44-60(63(53-36-28-49(29-37-53)45-18-8-4-9-19-45)54-38-30-50(31-39-54)46-20-10-5-11-21-46)57-26-16-17-27-58(57)61(59)64(55-40-32-51(33-41-55)47-22-12-6-13-23-47)56-42-34-52(35-43-56)48-24-14-7-15-25-48/h4-44H,1-3H3.
What are the key properties of 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine?
2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine has a molecular weight of 823.10 g/mol, XLogP of 17.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine is sourced from PubChem (CID 59546706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).