12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C56H46N2S — CID 167193410

IUPAC12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)cc2)cc1
InChIInChI=1S/C56H46N2S/c1-55(2,3)39-23-31-50-47(33-39)48-34-40(56(4,5)6)24-32-51(48)57(50)41-25-19-37(20-26-41)35-15-17-36(18-16-35)38-21-27-42(28-22-38)58-49-13-9-7-11-43(49)45-29-30-46-44-12-8-10-14-52(44)59-54(46)53(45)58/h7-34H,1-6H3
InChIKeyBIRHDLHUIXRQLJ-UHFFFAOYSA-N
MW779.07 g/mol
LogP16.18
Rot. Bonds4

About 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167193410) has the molecular formula C56H46N2S and a molecular weight of 779.07 g/mol. Its IUPAC name is 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID167193410
Molecular FormulaC56H46N2S
Molecular Weight779.07 g/mol
Exact Mass778.34
IUPAC Name12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)cc2)cc1
InChIInChI=1S/C56H46N2S/c1-55(2,3)39-23-31-50-47(33-39)48-34-40(56(4,5)6)24-32-51(48)57(50)41-25-19-37(20-26-41)35-15-17-36(18-16-35)38-21-27-42(28-22-38)58-49-13-9-7-11-43(49)45-29-30-46-44-12-8-10-14-52(44)59-54(46)53(45)58/h7-34H,1-6H3
InChIKeyBIRHDLHUIXRQLJ-UHFFFAOYSA-N
XLogP16.18
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193342
12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 157242347
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
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
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 167193410) is 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)cc2)cc1.
What is the InChIKey of 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is BIRHDLHUIXRQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2S/c1-55(2,3)39-23-31-50-47(33-39)48-34-40(56(4,5)6)24-32-51(48)57(50)41-25-19-37(20-26-41)35-15-17-36(18-16-35)38-21-27-42(28-22-38)58-49-13-9-7-11-43(49)45-29-30-46-44-12-8-10-14-52(44)59-54(46)53(45)58/h7-34H,1-6H3.
What are the key properties of 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 779.07 g/mol, XLogP of 16.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167193410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).