5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C46H34N2S — CID 167193144

IUPAC5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-28H,1-3H3
InChIKeyBNNOLXGPYIGTQO-UHFFFAOYSA-N
MW646.86 g/mol
LogP13.21
Rot. Bonds3

About 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167193144) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID167193144
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1
InChIInChI=1S/C46H34N2S/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-28H,1-3H3
InChIKeyBNNOLXGPYIGTQO-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

12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193342
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
5-(4-ethylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 118689653
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
N-[4-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-dibenzothiophen-4-yldibenzothiophen-4-amine
CID 140711508
9-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-3-dibenzothiophen-4-ylcarbazole;9-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-3-dibenzothiophen-4-ylcarbazole;9-[4-(3-tert-butyl-10-phenylanthracen-9-yl)phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 158103298
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
7-(4-tert-butylphenyl)-[1]benzofuro[2,3-b]carbazole;5-(4-tert-butylphenyl)-[1]benzofuro[3,2-c]carbazole;5-(4-tert-butylphenyl)-[1]benzothiolo[3,2-c]carbazole;11-(4-tert-butylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 159380468
5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
CID 171588281

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 167193144) is 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)cc1.
What is the InChIKey of 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is BNNOLXGPYIGTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2,3)31-20-26-41-38(28-31)34-10-4-7-13-39(34)47(41)32-21-16-29(17-22-32)30-18-23-33(24-19-30)48-40-14-8-5-12-37(40)44-42(48)27-25-36-35-11-6-9-15-43(35)49-45(36)44/h4-28H,1-3H3.
What are the key properties of 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]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 5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167193144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).