benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene

C48H43N5 — CID 142622060

IUPACbenzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene
SMILESCc1ccccc1.NCc1cccc(-c2ccnc3cccc(-c4cccc(-n5c6c(c7ccccc75)C=CCC6)c4)c23)c1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C34H27N3.C7H8N2.C7H8/c35-22-23-8-5-9-24(20-23)28-18-19-36-31-15-7-14-27(34(28)31)25-10-6-11-26(21-25)37-32-16-3-1-12-29(32)30-13-2-4-17-33(30)37;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-3,5-16,18-21H,4,17,22,35H2;1-5H,(H3,8,9);2-6H,1H3
InChIKeySATMGPHXNDZYHY-UHFFFAOYSA-N
MW689.91 g/mol
LogP10.90
Rot. Bonds5

About benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene

benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene (PubChem CID 142622060) has the molecular formula C48H43N5 and a molecular weight of 689.91 g/mol. Its IUPAC name is benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene.

Molecular Properties

Compound Namebenzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene
PubChem CID142622060
Molecular FormulaC48H43N5
Molecular Weight689.91 g/mol
Exact Mass689.35
IUPAC Namebenzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene
SMILESCc1ccccc1.NCc1cccc(-c2ccnc3cccc(-c4cccc(-n5c6c(c7ccccc75)C=CCC6)c4)c23)c1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C34H27N3.C7H8N2.C7H8/c35-22-23-8-5-9-24(20-23)28-18-19-36-31-15-7-14-27(34(28)31)25-10-6-11-26(21-25)37-32-16-3-1-12-29(32)30-13-2-4-17-33(30)37;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-3,5-16,18-21H,4,17,22,35H2;1-5H,(H3,8,9);2-6H,1H3
InChIKeySATMGPHXNDZYHY-UHFFFAOYSA-N
XLogP10.90
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene
CID 142621825
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
CID 163941153
3-[9-[4-[2-(1,2-dihydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166701788
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342
N-[1-[3-[6-(1,2-dihydrocarbazol-9-yl)dibenzofuran-1-yl]phenyl]ethenyl]methanimine
CID 166988428
9-[4-methyl-3-(2-methylphenyl)phenyl]-1,2-dihydrocarbazole
CID 129215312
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
9-[3-[6-[6-[3-(1,2-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 71013433
[3,5-bis(1,2-dihydrocarbazol-9-yl)phenyl]methanol
CID 70991147
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 149205020

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene?
The IUPAC name of benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene (CID 142622060) is benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene.
What is the SMILES notation for benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene?
The canonical SMILES for benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene is Cc1ccccc1.NCc1cccc(-c2ccnc3cccc(-c4cccc(-n5c6c(c7ccccc75)C=CCC6)c4)c23)c1.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene?
The InChIKey is SATMGPHXNDZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3.C7H8N2.C7H8/c35-22-23-8-5-9-24(20-23)28-18-19-36-31-15-7-14-27(34(28)31)25-10-6-11-26(21-25)37-32-16-3-1-12-29(32)30-13-2-4-17-33(30)37;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-3,5-16,18-21H,4,17,22,35H2;1-5H,(H3,8,9);2-6H,1H3.
What are the key properties of benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene?
benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene has a molecular weight of 689.91 g/mol, XLogP of 10.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;[3-[5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]quinolin-4-yl]phenyl]methanamine;toluene is sourced from PubChem (CID 142622060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).