benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate

C50H34N4O — CID 158693887

IUPACbenzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C50H34N4O/c51-49(34-14-6-2-7-15-34)55-50(52)35-20-25-40(26-21-35)54-45-19-11-10-18-41(45)42-31-37(23-28-46(42)54)38-24-29-48-44(32-38)43-30-36(33-12-4-1-5-13-33)22-27-47(43)53(48)39-16-8-3-9-17-39/h1-32,51-52H/b51-49+,52-50-
InChIKeyIGRQYDBSVFPIBR-HXUAOECISA-N
MW706.85 g/mol
LogP12.58
Rot. Bonds6

About benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate

benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate (PubChem CID 158693887) has the molecular formula C50H34N4O and a molecular weight of 706.85 g/mol. Its IUPAC name is benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate
PubChem CID158693887
Molecular FormulaC50H34N4O
Molecular Weight706.85 g/mol
Exact Mass706.27
IUPAC Namebenzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C50H34N4O/c51-49(34-14-6-2-7-15-34)55-50(52)35-20-25-40(26-21-35)54-45-19-11-10-18-41(45)42-31-37(23-28-46(42)54)38-24-29-48-44(32-38)43-30-36(33-12-4-1-5-13-33)22-27-47(43)53(48)39-16-8-3-9-17-39/h1-32,51-52H/b51-49+,52-50-
InChIKeyIGRQYDBSVFPIBR-HXUAOECISA-N
XLogP12.58
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 512.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzenecarboximidoyl 4-[3-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzenecarboximidate
CID 147193372
benzenecarboximidoyl 4-[2-[2-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]benzenecarboximidate
CID 143952725
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate
CID 143952747
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(9-phenylcarbazol-3-yl)-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590601
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate?
The IUPAC name of benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate (CID 158693887) is benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate.
What is the SMILES notation for benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate?
The canonical SMILES for benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate?
The InChIKey is IGRQYDBSVFPIBR-HXUAOECISA-N. The full InChI is InChI=1S/C50H34N4O/c51-49(34-14-6-2-7-15-34)55-50(52)35-20-25-40(26-21-35)54-45-19-11-10-18-41(45)42-31-37(23-28-46(42)54)38-24-29-48-44(32-38)43-30-36(33-12-4-1-5-13-33)22-27-47(43)53(48)39-16-8-3-9-17-39/h1-32,51-52H/b51-49+,52-50-.
What are the key properties of benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate?
benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate has a molecular weight of 706.85 g/mol, XLogP of 12.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]benzenecarboximidate is sourced from PubChem (CID 158693887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).