3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C43H28N2S — CID 121287072

IUPAC3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1
InChIInChI=1S/C43H28N2S/c1-27-25-30(44-38-16-8-5-13-32(38)33-14-6-9-17-39(33)44)20-21-31(27)28-19-24-40-37(26-28)35-22-23-36-34-15-7-10-18-41(34)46-43(36)42(35)45(40)29-11-3-2-4-12-29/h2-26H,1H3
InChIKeyYKAIPUNRNBBHRO-UHFFFAOYSA-N
MW604.78 g/mol
LogP12.22
Rot. Bonds3

About 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 121287072) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID121287072
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC Name3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1
InChIInChI=1S/C43H28N2S/c1-27-25-30(44-38-16-8-5-13-32(38)33-14-6-9-17-39(33)44)20-21-31(27)28-19-24-40-37(26-28)35-22-23-36-34-15-7-10-18-41(34)46-43(36)42(35)45(40)29-11-3-2-4-12-29/h2-26H,1H3
InChIKeyYKAIPUNRNBBHRO-UHFFFAOYSA-N
XLogP12.22
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
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
3-dibenzothiophen-4-yl-9-(3-methylphenyl)carbazole;12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(4-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;11-(4-methylphenyl)-[1]benzothiolo[3,2-b]carbazole
CID 159813733
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
1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
3-dibenzothiophen-4-yl-6-[9-(4-methylphenyl)carbazol-3-yl]-9-phenylcarbazole;2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 159869296
12-phenyl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160860799
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 121287072) is 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1ccccc1.
What is the InChIKey of 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is YKAIPUNRNBBHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-27-25-30(44-38-16-8-5-13-32(38)33-14-6-9-17-39(33)44)20-21-31(27)28-19-24-40-37(26-28)35-22-23-36-34-15-7-10-18-41(34)46-43(36)42(35)45(40)29-11-3-2-4-12-29/h2-26H,1H3.
What are the key properties of 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 604.78 g/mol, XLogP of 12.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 121287072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).