9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole

C60H58N2S — CID 144650257

IUPAC9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
SMILESCC1CC=Cc2c1n(-c1cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6c(n7-c7cccc(CC(CC(C)(C)C)C(C)(C)C)c7)CCC=C6)cc5c4c3)c1)c1ccccc21
InChIInChI=1S/C60H58N2S/c1-38-15-12-22-49-47-20-8-11-24-54(47)62(58(38)49)46-19-14-17-40(33-46)42-26-29-56-51(35-42)52-36-43(27-30-57(52)63-56)41-25-28-55-50(34-41)48-21-9-10-23-53(48)61(55)45-18-13-16-39(32-45)31-44(60(5,6)7)37-59(2,3)4/h8-9,11-14,16-22,24-30,32-36,38,44H,10,15,23,31,37H2,1-7H3
InChIKeyZLSQTSSLEOWSCK-UHFFFAOYSA-N
MW839.21 g/mol
LogP17.40
Rot. Bonds7

About 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole

9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole (PubChem CID 144650257) has the molecular formula C60H58N2S and a molecular weight of 839.21 g/mol. Its IUPAC name is 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole.

Molecular Properties

Compound Name9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
PubChem CID144650257
Molecular FormulaC60H58N2S
Molecular Weight839.21 g/mol
Exact Mass838.43
IUPAC Name9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
SMILESCC1CC=Cc2c1n(-c1cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6c(n7-c7cccc(CC(CC(C)(C)C)C(C)(C)C)c7)CCC=C6)cc5c4c3)c1)c1ccccc21
InChIInChI=1S/C60H58N2S/c1-38-15-12-22-49-47-20-8-11-24-54(47)62(58(38)49)46-19-14-17-40(33-46)42-26-29-56-51(35-42)52-36-43(27-30-57(52)63-56)41-25-28-55-50(34-41)48-21-9-10-23-53(48)61(55)45-18-13-16-39(32-45)31-44(60(5,6)7)37-59(2,3)4/h8-9,11-14,16-22,24-30,32-36,38,44H,10,15,23,31,37H2,1-7H3
InChIKeyZLSQTSSLEOWSCK-UHFFFAOYSA-N
XLogP17.40
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.21
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole with MolForge

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Related Compounds

9-[3-(1,2-dihydrocarbazol-9-ylmethyl)phenyl]-1-methyl-1,2-dihydrocarbazole
CID 156510593
6-[9-(3-dibenzothiophen-2-ylphenyl)-7,8-dihydrocarbazol-3-yl]-2,9-diphenyl-[1,3]thiazolo[4,5-b]carbazole
CID 144788176
6-(9H-carbazol-3-yl)-1-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 166670155
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
3-[8-(2-methyl-1,2,7,8-tetrahydrocarbazol-9-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163785527
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 147700149
6-dibenzothiophen-2-yl-9-methyl-1,2-dihydrocarbazole
CID 144578730
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-[4-(5-phenylthiophen-2-yl)phenyl]-1,2-dihydrocarbazole
CID 71011281

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole?
The IUPAC name of 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole (CID 144650257) is 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole.
What is the SMILES notation for 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole?
The canonical SMILES for 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole is CC1CC=Cc2c1n(-c1cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6c(n7-c7cccc(CC(CC(C)(C)C)C(C)(C)C)c7)CCC=C6)cc5c4c3)c1)c1ccccc21.
What is the InChIKey of 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole?
The InChIKey is ZLSQTSSLEOWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N2S/c1-38-15-12-22-49-47-20-8-11-24-54(47)62(58(38)49)46-19-14-17-40(33-46)42-26-29-56-51(35-42)52-36-43(27-30-57(52)63-56)41-25-28-55-50(34-41)48-21-9-10-23-53(48)61(55)45-18-13-16-39(32-45)31-44(60(5,6)7)37-59(2,3)4/h8-9,11-14,16-22,24-30,32-36,38,44H,10,15,23,31,37H2,1-7H3.
What are the key properties of 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole?
9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole has a molecular weight of 839.21 g/mol, XLogP of 17.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-[8-[3-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole is sourced from PubChem (CID 144650257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).