4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine

C66H58N6 — CID 122365452

IUPAC4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
SMILES[H]/N=C/c1ccc2c(c1)c1cc(/C=N/c3ccc(N(c4ccc(-c5ccc(N(c6ccc(N)cc6)c6cccc7ccccc67)cc5)cc4)c4cccc5ccccc45)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C66H58N6/c1-3-5-12-46(4-2)45-70-63-39-21-47(43-67)41-61(63)62-42-48(22-40-64(62)70)44-69-54-29-37-58(38-30-54)72(66-20-11-16-52-14-7-9-18-60(52)66)56-33-25-50(26-34-56)49-23-31-55(32-24-49)71(57-35-27-53(68)28-36-57)65-19-10-15-51-13-6-8-17-59(51)65/h6-11,13-44,46,67H,3-5,12,45,68H2,1-2H3/b67-43+,69-44+
InChIKeyNXGNTBUCIMUBJB-HJIXXIERSA-N
MW935.23 g/mol
LogP18.25
Rot. Bonds16

About 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine

4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (PubChem CID 122365452) has the molecular formula C66H58N6 and a molecular weight of 935.23 g/mol. Its IUPAC name is 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
PubChem CID122365452
Molecular FormulaC66H58N6
Molecular Weight935.23 g/mol
Exact Mass934.47
IUPAC Name4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
SMILES[H]/N=C/c1ccc2c(c1)c1cc(/C=N/c3ccc(N(c4ccc(-c5ccc(N(c6ccc(N)cc6)c6cccc7ccccc67)cc5)cc4)c4cccc5ccccc45)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C66H58N6/c1-3-5-12-46(4-2)45-70-63-39-21-47(43-67)41-61(63)62-42-48(22-40-64(62)70)44-69-54-29-37-58(38-30-54)72(66-20-11-16-52-14-7-9-18-60(52)66)56-33-25-50(26-34-56)49-23-31-55(32-24-49)71(57-35-27-53(68)28-36-57)65-19-10-15-51-13-6-8-17-59(51)65/h6-11,13-44,46,67H,3-5,12,45,68H2,1-2H3/b67-43+,69-44+
InChIKeyNXGNTBUCIMUBJB-HJIXXIERSA-N
XLogP18.25
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.23
LogP ≤ 518.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215
9-(2-ethylhexyl)-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-bis[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]carbazole-3,6-diamine
CID 177397871
4-[(9-ethylcarbazol-3-yl)methylideneamino]-N,N-dimethylaniline
CID 12752582
4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 143113018
N-[4-[4-(N-naphthalen-1-yl-4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
CID 66791153
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
N-[4-[(Z)-2-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]ethenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 160623452
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
2-N,6-N-bis(4-ethenylphenyl)-4,8-bis(3-ethylheptyl)-2-N,6-N-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole-2,6-diamine;4-[[4,8-bis(3-ethylheptyl)-2-(4-formyl-N-naphthalen-1-ylanilino)thieno[2,3-f][1]benzothiol-6-yl]-naphthalen-1-ylamino]benzaldehyde
CID 161034905
9-ethyl-3-N,6-N-dinaphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 53433854
1-N-[4-[4-[4-[4-[3-amino-2-(ethylideneamino)phenyl]-N-naphthalen-1-ylanilino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-[4-[3-amino-2-(ethylideneamino)phenyl]phenyl]-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 155373396
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (CID 122365452) is 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is [H]/N=C/c1ccc2c(c1)c1cc(/C=N/c3ccc(N(c4ccc(-c5ccc(N(c6ccc(N)cc6)c6cccc7ccccc67)cc5)cc4)c4cccc5ccccc45)cc3)ccc1n2CC(CC)CCCC.
What is the InChIKey of 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?
The InChIKey is NXGNTBUCIMUBJB-HJIXXIERSA-N. The full InChI is InChI=1S/C66H58N6/c1-3-5-12-46(4-2)45-70-63-39-21-47(43-67)41-61(63)62-42-48(22-40-64(62)70)44-69-54-29-37-58(38-30-54)72(66-20-11-16-52-14-7-9-18-60(52)66)56-33-25-50(26-34-56)49-23-31-55(32-24-49)71(57-35-27-53(68)28-36-57)65-19-10-15-51-13-6-8-17-59(51)65/h6-11,13-44,46,67H,3-5,12,45,68H2,1-2H3/b67-43+,69-44+.
What are the key properties of 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?
4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine has a molecular weight of 935.23 g/mol, XLogP of 18.25, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[4-[[9-(2-ethylhexyl)-6-methanimidoylcarbazol-3-yl]methylideneamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 122365452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).