9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole

C48H36N2S — CID 138613795

IUPAC9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole
SMILESC1=CC2c3c(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5C4C=CC5Sc6ccccc6C5C4)cccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H36N2S/c1-2-13-32(14-3-1)49-43-22-10-7-19-39(43)48-38(20-12-23-45(48)49)35-16-5-4-15-34(35)31-25-27-44-40(29-31)36-17-6-9-21-42(36)50(44)33-26-28-47-41(30-33)37-18-8-11-24-46(37)51-47/h1-29,33,39,41,43,47H,30H2
InChIKeyJKCWKUPHABBAOY-UHFFFAOYSA-N
MW672.90 g/mol
LogP12.62
Rot. Bonds4

About 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole

9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole (PubChem CID 138613795) has the molecular formula C48H36N2S and a molecular weight of 672.90 g/mol. Its IUPAC name is 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole
PubChem CID138613795
Molecular FormulaC48H36N2S
Molecular Weight672.90 g/mol
Exact Mass672.26
IUPAC Name9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole
SMILESC1=CC2c3c(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5C4C=CC5Sc6ccccc6C5C4)cccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H36N2S/c1-2-13-32(14-3-1)49-43-22-10-7-19-39(43)48-38(20-12-23-45(48)49)35-16-5-4-15-34(35)31-25-27-44-40(29-31)36-17-6-9-21-42(36)50(44)33-26-28-47-41(30-33)37-18-8-11-24-46(37)51-47/h1-29,33,39,41,43,47H,30H2
InChIKeyJKCWKUPHABBAOY-UHFFFAOYSA-N
XLogP12.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
11-(4a,9a-dihydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089262
5-[8-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139342404
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
3-(5,9-diphenyl-4a,9a-dihydrocarbazol-3-yl)-9-phenylcarbazole
CID 174244045
9-(3,5-diphenylphenyl)-3-[9-(3,5-diphenylphenyl)-4b,8a-dihydrocarbazol-1-yl]carbazole
CID 118312808
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663

Frequently Asked Questions

What is the IUPAC name of 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole?
The IUPAC name of 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole (CID 138613795) is 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole.
What is the SMILES notation for 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole?
The canonical SMILES for 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole is C1=CC2c3c(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5C4C=CC5Sc6ccccc6C5C4)cccc3N(c3ccccc3)C2C=C1.
What is the InChIKey of 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole?
The InChIKey is JKCWKUPHABBAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2S/c1-2-13-32(14-3-1)49-43-22-10-7-19-39(43)48-38(20-12-23-45(48)49)35-16-5-4-15-34(35)31-25-27-44-40(29-31)36-17-6-9-21-42(36)50(44)33-26-28-47-41(30-33)37-18-8-11-24-46(37)51-47/h1-29,33,39,41,43,47H,30H2.
What are the key properties of 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole?
9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole has a molecular weight of 672.90 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole is sourced from PubChem (CID 138613795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).