4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine

C55H40N2 — CID 143396309

IUPAC4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine
SMILESCc1c(/N=C2/C=CC(C3=CCC(n4c5ccccc5c5ccccc54)C=C3)=CC2)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1ccc2ccccc2c1
InChIInChI=1S/C55H40N2/c1-36-53(43-24-22-37-12-2-4-14-41(37)34-43)49-18-6-7-19-50(49)54(44-25-23-38-13-3-5-15-42(38)35-44)55(36)56-45-30-26-39(27-31-45)40-28-32-46(33-29-40)57-51-20-10-8-16-47(51)48-17-9-11-21-52(48)57/h2-30,32,34-35,46H,31,33H2,1H3/b56-45-
InChIKeyKCQGHADDXKMWLH-NDQAZNQTSA-N
MW728.94 g/mol
LogP14.98
Rot. Bonds5

About 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine

4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine (PubChem CID 143396309) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine
PubChem CID143396309
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC Name4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine
SMILESCc1c(/N=C2/C=CC(C3=CCC(n4c5ccccc5c5ccccc54)C=C3)=CC2)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1ccc2ccccc2c1
InChIInChI=1S/C55H40N2/c1-36-53(43-24-22-37-12-2-4-14-41(37)34-43)49-18-6-7-19-50(49)54(44-25-23-38-13-3-5-15-42(38)35-44)55(36)56-45-30-26-39(27-31-45)40-28-32-46(33-29-40)57-51-20-10-8-16-47(51)48-17-9-11-21-52(48)57/h2-30,32,34-35,46H,31,33H2,1H3/b56-45-
InChIKeyKCQGHADDXKMWLH-NDQAZNQTSA-N
XLogP14.98
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine with MolForge

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Related Compounds

2-(4-methylcyclohexa-1,5-dien-1-yl)-9,10-dinaphthalen-2-ylanthracene
CID 143250486
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769
9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
11-[4-(3-fluoranthen-8-ylphenyl)cyclohexa-2,4-dien-1-yl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 145210834
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
3-(9H-carbazol-3-yl)-9-(4-ethylcyclohexa-2,4-dien-1-yl)carbazole
CID 163849948
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
3-(10-methylanthracen-9-yl)-9-naphthalen-2-ylcarbazole
CID 121339810
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline
CID 163658678
3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine (CID 143396309) is 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine is Cc1c(/N=C2/C=CC(C3=CCC(n4c5ccccc5c5ccccc54)C=C3)=CC2)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1ccc2ccccc2c1.
What is the InChIKey of 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine?
The InChIKey is KCQGHADDXKMWLH-NDQAZNQTSA-N. The full InChI is InChI=1S/C55H40N2/c1-36-53(43-24-22-37-12-2-4-14-41(37)34-43)49-18-6-7-19-50(49)54(44-25-23-38-13-3-5-15-42(38)35-44)55(36)56-45-30-26-39(27-31-45)40-28-32-46(33-29-40)57-51-20-10-8-16-47(51)48-17-9-11-21-52(48)57/h2-30,32,34-35,46H,31,33H2,1H3/b56-45-.
What are the key properties of 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine?
4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine has a molecular weight of 728.94 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-methyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 143396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).