4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C72H58N6 — CID 59259732

IUPAC4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1cccc2nc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc12
InChIInChI=1S/C72H58N6/c1-72(2,3)67-35-22-36-68-71(67)74-70(54-39-43-62(44-40-54)78(60-33-20-9-21-34-60)66-51-47-64(48-52-66)76(57-27-14-6-15-28-57)58-29-16-7-17-30-58)69(73-68)53-37-41-61(42-38-53)77(59-31-18-8-19-32-59)65-49-45-63(46-50-65)75(55-23-10-4-11-24-55)56-25-12-5-13-26-56/h4-52H,1-3H3
InChIKeySCDQEADPDVXFOC-UHFFFAOYSA-N
MW1007.30 g/mol
LogP20.14
Rot. Bonds14

About 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 59259732) has the molecular formula C72H58N6 and a molecular weight of 1007.30 g/mol. Its IUPAC name is 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID59259732
Molecular FormulaC72H58N6
Molecular Weight1007.30 g/mol
Exact Mass1006.47
IUPAC Name4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)(C)c1cccc2nc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc12
InChIInChI=1S/C72H58N6/c1-72(2,3)67-35-22-36-68-71(67)74-70(54-39-43-62(44-40-54)78(60-33-20-9-21-34-60)66-51-47-64(48-52-66)76(57-27-14-6-15-28-57)58-29-16-7-17-30-58)69(73-68)53-37-41-61(42-38-53)77(59-31-18-8-19-32-59)65-49-45-63(46-50-65)75(55-23-10-4-11-24-55)56-25-12-5-13-26-56/h4-52H,1-3H3
InChIKeySCDQEADPDVXFOC-UHFFFAOYSA-N
XLogP20.14
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.30
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 59259732) is 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is CC(C)(C)c1cccc2nc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc12.
What is the InChIKey of 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is SCDQEADPDVXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N6/c1-72(2,3)67-35-22-36-68-71(67)74-70(54-39-43-62(44-40-54)78(60-33-20-9-21-34-60)66-51-47-64(48-52-66)76(57-27-14-6-15-28-57)58-29-16-7-17-30-58)69(73-68)53-37-41-61(42-38-53)77(59-31-18-8-19-32-59)65-49-45-63(46-50-65)75(55-23-10-4-11-24-55)56-25-12-5-13-26-56/h4-52H,1-3H3.
What are the key properties of 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 1007.30 g/mol, XLogP of 20.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-tert-butyl-3-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]quinoxalin-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 59259732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).