9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole

C54H40N2S — CID 166761992

IUPAC9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole
SMILESC1=Cc2c(n(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc(-c4ccc5c6ccccc6n(C6=CC7c8ccccc8SC7CC6)c5c4)cc23)CC1
InChIInChI=1S/C54H40N2S/c1-3-13-35(14-4-1)39-29-40(36-15-5-2-6-16-36)31-42(30-39)56-50-21-11-8-18-44(50)47-32-37(24-27-51(47)56)38-23-26-45-43-17-7-10-20-49(43)55(52(45)33-38)41-25-28-54-48(34-41)46-19-9-12-22-53(46)57-54/h1-10,12-20,22-24,26-27,29-34,48,54H,11,21,25,28H2
InChIKeyMEYVXBFOBSZBBK-UHFFFAOYSA-N
MW749.00 g/mol
LogP14.59
Rot. Bonds5

About 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole

9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole (PubChem CID 166761992) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole
PubChem CID166761992
Molecular FormulaC54H40N2S
Molecular Weight749.00 g/mol
Exact Mass748.29
IUPAC Name9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole
SMILESC1=Cc2c(n(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc(-c4ccc5c6ccccc6n(C6=CC7c8ccccc8SC7CC6)c5c4)cc23)CC1
InChIInChI=1S/C54H40N2S/c1-3-13-35(14-4-1)39-29-40(36-15-5-2-6-16-36)31-42(30-39)56-50-21-11-8-18-44(50)47-32-37(24-27-51(47)56)38-23-26-45-43-17-7-10-20-49(43)55(52(45)33-38)41-25-28-54-48(34-41)46-19-9-12-22-53(46)57-54/h1-10,12-20,22-24,26-27,29-34,48,54H,11,21,25,28H2
InChIKeyMEYVXBFOBSZBBK-UHFFFAOYSA-N
XLogP14.59
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 130184110
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
N-[4-[3-(1,2-dihydrocarbazol-9-yl)-5-phenanthren-2-ylphenyl]phenyl]-N,4-diphenylaniline
CID 170273179
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-phenyl-2-[9-(4-phenylquinazolin-2-yl)-7,8-dihydrocarbazol-3-yl]carbazole
CID 163569923
9-(benzenesulfonyl)-3-(2-phenylcarbazol-9-yl)-6-(7-phenyl-1,2-dihydrocarbazol-9-yl)carbazole
CID 70661565
6-phenyl-9-[8-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,2-dihydrocarbazole
CID 155111392
3-phenyl-9-[3-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492182

Frequently Asked Questions

What is the IUPAC name of 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole?
The IUPAC name of 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole (CID 166761992) is 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole.
What is the SMILES notation for 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole?
The canonical SMILES for 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole is C1=Cc2c(n(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc(-c4ccc5c6ccccc6n(C6=CC7c8ccccc8SC7CC6)c5c4)cc23)CC1.
What is the InChIKey of 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole?
The InChIKey is MEYVXBFOBSZBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-3-13-35(14-4-1)39-29-40(36-15-5-2-6-16-36)31-42(30-39)56-50-21-11-8-18-44(50)47-32-37(24-27-51(47)56)38-23-26-45-43-17-7-10-20-49(43)55(52(45)33-38)41-25-28-54-48(34-41)46-19-9-12-22-53(46)57-54/h1-10,12-20,22-24,26-27,29-34,48,54H,11,21,25,28H2.
What are the key properties of 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole?
9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole has a molecular weight of 749.00 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4,4a,9b-tetrahydrodibenzothiophen-2-yl)-2-[9-(3,5-diphenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 166761992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).