11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole

C49H36N2S — CID 170277038

IUPAC11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole
SMILESCC1CC=Cc2c1c1cc3c(cc1n2-c1cccc(-c2ccc(-c4cccc5c4SC4=CC=CCC45)cc2)c1)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C49H36N2S/c1-31-12-9-22-44-48(31)42-30-45-41(38-17-5-7-21-43(38)50(45)35-14-3-2-4-15-35)29-46(42)51(44)36-16-10-13-34(28-36)32-24-26-33(27-25-32)37-19-11-20-40-39-18-6-8-23-47(39)52-49(37)40/h2-11,13-17,19-31,39H,12,18H2,1H3
InChIKeyCHYZBKSPCUGRKI-UHFFFAOYSA-N
MW684.91 g/mol
LogP13.62
Rot. Bonds4

About 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole

11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole (PubChem CID 170277038) has the molecular formula C49H36N2S and a molecular weight of 684.91 g/mol. Its IUPAC name is 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole
PubChem CID170277038
Molecular FormulaC49H36N2S
Molecular Weight684.91 g/mol
Exact Mass684.26
IUPAC Name11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole
SMILESCC1CC=Cc2c1c1cc3c(cc1n2-c1cccc(-c2ccc(-c4cccc5c4SC4=CC=CCC45)cc2)c1)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C49H36N2S/c1-31-12-9-22-44-48(31)42-30-45-41(38-17-5-7-21-43(38)50(45)35-14-3-2-4-15-35)29-46(42)51(44)36-16-10-13-34(28-36)32-24-26-33(27-25-32)37-19-11-20-40-39-18-6-8-23-47(39)52-49(37)40/h2-11,13-17,19-31,39H,12,18H2,1H3
InChIKeyCHYZBKSPCUGRKI-UHFFFAOYSA-N
XLogP13.62
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 162362953
9-[2-[4-(3-carbazol-9-ylphenyl)phenyl]-4-cyanophenyl]-5-methyl-5,6-dihydrocarbazole-2-carbonitrile
CID 155086047
3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144956850
11-[4-(9-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 142614818
3-[9-[4-(9-methyl-8,9-dihydrodibenzothiophen-1-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 118534441
9-[3-(9H-fluoren-3-yl)-5-(4-methyl-3,4-dihydrocarbazol-9-yl)phenyl]carbazole
CID 144536430
1-N-(5-methyl-9-phenyl-5,6-dihydrocarbazol-3-yl)-1-N,4-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 91287445
9-dibenzofuran-4-yl-3-(5-methyl-9-phenyl-5,6-dihydrocarbazol-3-yl)carbazole
CID 159339879
3,5-diphenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 168727773
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
5-[4-(9-phenylcarbazol-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
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4,6-dimethyl-9-phenyl-3,4-dihydrocarbazole
CID 144884300

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole?
The IUPAC name of 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole (CID 170277038) is 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole.
What is the SMILES notation for 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole?
The canonical SMILES for 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole is CC1CC=Cc2c1c1cc3c(cc1n2-c1cccc(-c2ccc(-c4cccc5c4SC4=CC=CCC45)cc2)c1)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole?
The InChIKey is CHYZBKSPCUGRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2S/c1-31-12-9-22-44-48(31)42-30-45-41(38-17-5-7-21-43(38)50(45)35-14-3-2-4-15-35)29-46(42)51(44)36-16-10-13-34(28-36)32-24-26-33(27-25-32)37-19-11-20-40-39-18-6-8-23-47(39)52-49(37)40/h2-11,13-17,19-31,39H,12,18H2,1H3.
What are the key properties of 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole?
11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole has a molecular weight of 684.91 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole is sourced from PubChem (CID 170277038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).