4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine

C93H79N7 — CID 134217347

About 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine

4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine (PubChem CID 134217347) has the molecular formula C93H79N7 and a molecular weight of 1294.70 g/mol. Its IUPAC name is 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine
• PubChem CID: 134217347
• Molecular Formula: C93H79N7
• Molecular Weight: 1294.70 g/mol
• Exact Mass: 1293.64
• IUPAC Name: 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine
• SMILES: CC1C=C(N(c2ccccc2)c2ccccc2)C=CC1N(c1ccc(N(c2ccccc2)C2C=CC=CC2)cc1)c1ccc([C@@](N)(Cc2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C93H79N7/c1-71-69-91(99(81-43-25-9-26-44-81)82-45-27-10-28-46-82)67-68-92(71)100(90-65-63-86(64-66-90)97(79-39-21-7-22-40-79)80-41-23-8-24-42-80)89-53-49-74(50-54-89)93(94,70-72-29-11-2-12-30-72)73-47-51-83(52-48-73)98(87-59-55-84(56-60-87)95(75-31-13-3-14-32-75)76-33-15-4-16-34-76)88-61-57-85(58-62-88)96(77-35-17-5-18-36-77)78-37-19-6-20-38-78/h2-41,43-69,71,80,92H,42,70,94H2,1H3/t71?,80?,92?,93-/m1/s1
• InChIKey: KBNCWMUEHJQQGB-QKBMTYRPSA-N
• XLogP: 24.00
• TPSA: 45.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.70
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine (CID 134217347) is 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine is CC1C=C(N(c2ccccc2)c2ccccc2)C=CC1N(c1ccc(N(c2ccccc2)C2C=CC=CC2)cc1)c1ccc([C@@](N)(Cc2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine?

The InChIKey is KBNCWMUEHJQQGB-QKBMTYRPSA-N. The full InChI is InChI=1S/C93H79N7/c1-71-69-91(99(81-43-25-9-26-44-81)82-45-27-10-28-46-82)67-68-92(71)100(90-65-63-86(64-66-90)97(79-39-21-7-22-40-79)80-41-23-8-24-42-80)89-53-49-74(50-54-89)93(94,70-72-29-11-2-12-30-72)73-47-51-83(52-48-73)98(87-59-55-84(56-60-87)95(75-31-13-3-14-32-75)76-33-15-4-16-34-76)88-61-57-85(58-62-88)96(77-35-17-5-18-36-77)78-37-19-6-20-38-78/h2-41,43-69,71,80,92H,42,70,94H2,1H3/t71?,80?,92?,93-/m1/s1.

What are the key properties of 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine?

4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine has a molecular weight of 1294.70 g/mol, XLogP of 24.00, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(1S)-1-amino-2-phenyl-1-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]ethyl]phenyl]-1-N-cyclohexa-2,4-dien-1-yl-4-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 134217347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).