7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole

C46H34N2S — CID 167193342

IUPAC7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-20-25-42-37(26-31)34-10-4-7-13-40(34)47(42)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-41-14-8-5-11-35(41)38-27-39-36-12-6-9-15-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3
InChIKeyZIVLQCMQYGUTMY-UHFFFAOYSA-N
MW646.86 g/mol
LogP13.21
Rot. Bonds3

About 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 167193342) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID167193342
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-20-25-42-37(26-31)34-10-4-7-13-40(34)47(42)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-41-14-8-5-11-35(41)38-27-39-36-12-6-9-15-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3
InChIKeyZIVLQCMQYGUTMY-UHFFFAOYSA-N
XLogP13.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
CID 167260204
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195
7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
7-phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
CID 134223431
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 167193342) is 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)cc1.
What is the InChIKey of 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is ZIVLQCMQYGUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2,3)31-20-25-42-37(26-31)34-10-4-7-13-40(34)47(42)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-41-14-8-5-11-35(41)38-27-39-36-12-6-9-15-44(36)49-45(39)28-43(38)48/h4-28H,1-3H3.
What are the key properties of 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 646.86 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 167193342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).