[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide

C98H96N10-2 — CID 167696663

IUPAC[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide
SMILESNc1ccc(Cc2ccc(Nc3ccc(C=C4C=CC([NH2+]c5ccccc5)C=C4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(Cc4ccc(Nc5ccccc5)cc4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(N=C4C=CC(Nc5ccccc5)C=C4)cc3)cc2)cc1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C32H29N3.C31H28N4.3CH3/c2*33-28-14-6-24(7-15-28)22-25-10-18-31(19-11-25)35-32-20-12-27(13-21-32)23-26-8-16-30(17-9-26)34-29-4-2-1-3-5-29;32-25-10-6-23(7-11-25)22-24-8-12-27(13-9-24)34-29-18-20-31(21-19-29)35-30-16-14-28(15-17-30)33-26-4-2-1-3-5-26;;;/h1-21,34-35H,22-23,33H2;1-21,23,30,34-35H,22,33H2;1-21,28,33-34H,22,32H2;3*1H3/q;;;3*-1/p+1/b;26-23-;35-30-;;;
InChIKeyXTHUVCPNIKREID-MNGZGIAYSA-O
MW1413.92 g/mol
LogP22.95
Rot. Bonds22

About [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide

[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide (PubChem CID 167696663) has the molecular formula C98H96N10-2 and a molecular weight of 1413.92 g/mol. Its IUPAC name is [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide.

Molecular Properties

Compound Name[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide
PubChem CID167696663
Molecular FormulaC98H96N10-2
Molecular Weight1413.92 g/mol
Exact Mass1412.78
IUPAC Name[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide
SMILESNc1ccc(Cc2ccc(Nc3ccc(C=C4C=CC([NH2+]c5ccccc5)C=C4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(Cc4ccc(Nc5ccccc5)cc4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(N=C4C=CC(Nc5ccccc5)C=C4)cc3)cc2)cc1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/2C32H29N3.C31H28N4.3CH3/c2*33-28-14-6-24(7-15-28)22-25-10-18-31(19-11-25)35-32-20-12-27(13-21-32)23-26-8-16-30(17-9-26)34-29-4-2-1-3-5-29;32-25-10-6-23(7-11-25)22-24-8-12-27(13-9-24)34-29-18-20-31(21-19-29)35-30-16-14-28(15-17-30)33-26-4-2-1-3-5-26;;;/h1-21,34-35H,22-23,33H2;1-21,23,30,34-35H,22,33H2;1-21,28,33-34H,22,32H2;3*1H3/q;;;3*-1/p+1/b;26-23-;35-30-;;;
InChIKeyXTHUVCPNIKREID-MNGZGIAYSA-O
XLogP22.95
TPSA167.18 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.92
LogP ≤ 522.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide?
The IUPAC name of [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide (CID 167696663) is [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide.
What is the SMILES notation for [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide?
The canonical SMILES for [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide is Nc1ccc(Cc2ccc(Nc3ccc(C=C4C=CC([NH2+]c5ccccc5)C=C4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(Cc4ccc(Nc5ccccc5)cc4)cc3)cc2)cc1.Nc1ccc(Cc2ccc(Nc3ccc(N=C4C=CC(Nc5ccccc5)C=C4)cc3)cc2)cc1.[CH3-].[CH3-].[CH3-].
What is the InChIKey of [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide?
The InChIKey is XTHUVCPNIKREID-MNGZGIAYSA-O. The full InChI is InChI=1S/2C32H29N3.C31H28N4.3CH3/c2*33-28-14-6-24(7-15-28)22-25-10-18-31(19-11-25)35-32-20-12-27(13-21-32)23-26-8-16-30(17-9-26)34-29-4-2-1-3-5-29;32-25-10-6-23(7-11-25)22-24-8-12-27(13-9-24)34-29-18-20-31(21-19-29)35-30-16-14-28(15-17-30)33-26-4-2-1-3-5-26;;;/h1-21,34-35H,22-23,33H2;1-21,23,30,34-35H,22,33H2;1-21,28,33-34H,22,32H2;3*1H3/q;;;3*-1/p+1/b;26-23-;35-30-;;;.
What are the key properties of [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide?
[4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide has a molecular weight of 1413.92 g/mol, XLogP of 22.95, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(4-aminophenyl)methyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-phenylazanium;4-[[4-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)amino]anilino]phenyl]methyl]aniline;4-[[4-[4-[(4-anilinophenyl)methyl]anilino]phenyl]methyl]aniline;carbanide is sourced from PubChem (CID 167696663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).