3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole

C52H34N2S — CID 118534102

IUPAC3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
SMILESC1=CCC(n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5cccc6c5sc5ccccc56)cc5ccccc45)cc32)C=C1
InChIInChI=1S/C52H34N2S/c1-2-14-37(15-3-1)53-46-22-9-6-17-40(46)42-27-25-34(31-50(42)53)33-26-28-48-45(30-33)41-18-7-10-23-47(41)54(48)49-32-36(29-35-13-4-5-16-38(35)49)39-20-12-21-44-43-19-8-11-24-51(43)55-52(39)44/h1-14,16-32,37H,15H2
InChIKeyZALRSDGNGWVQMW-UHFFFAOYSA-N
MW718.93 g/mol
LogP14.80
Rot. Bonds4

About 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole

3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole (PubChem CID 118534102) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
PubChem CID118534102
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
SMILESC1=CCC(n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5cccc6c5sc5ccccc56)cc5ccccc45)cc32)C=C1
InChIInChI=1S/C52H34N2S/c1-2-14-37(15-3-1)53-46-22-9-6-17-40(46)42-27-25-34(31-50(42)53)33-26-28-48-45(30-33)41-18-7-10-23-47(41)54(48)49-32-36(29-35-13-4-5-16-38(35)49)39-20-12-21-44-43-19-8-11-24-51(43)55-52(39)44/h1-14,16-32,37H,15H2
InChIKeyZALRSDGNGWVQMW-UHFFFAOYSA-N
XLogP14.80
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
3-[9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazol-2-yl]-9-phenylcarbazole
CID 118534088
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
9-anthracen-1-yl-3-dibenzothiophen-4-ylcarbazole
CID 90180755
3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597099
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
9-(4-anthracen-9-ylphenyl)-3-dibenzothiophen-4-ylcarbazole
CID 87156422
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 144876658

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole?
The IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole (CID 118534102) is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole.
What is the SMILES notation for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole?
The canonical SMILES for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole is C1=CCC(n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5cccc6c5sc5ccccc56)cc5ccccc45)cc32)C=C1.
What is the InChIKey of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole?
The InChIKey is ZALRSDGNGWVQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-2-14-37(15-3-1)53-46-22-9-6-17-40(46)42-27-25-34(31-50(42)53)33-26-28-48-45(30-33)41-18-7-10-23-47(41)54(48)49-32-36(29-35-13-4-5-16-38(35)49)39-20-12-21-44-43-19-8-11-24-51(43)55-52(39)44/h1-14,16-32,37H,15H2.
What are the key properties of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole?
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole has a molecular weight of 718.93 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole is sourced from PubChem (CID 118534102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).