9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole

C42H36N2S2 — CID 123858083

IUPAC9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
SMILESCC(C)(C)c1cc2c(-n3c4ccccc4c4ccccc43)c3sc(C(C)(C)C)cc3c(-n3c4ccccc4c4ccccc43)c2s1
InChIInChI=1S/C42H36N2S2/c1-41(2,3)35-23-29-37(43-31-19-11-7-15-25(31)26-16-8-12-20-32(26)43)40-30(24-36(46-40)42(4,5)6)38(39(29)45-35)44-33-21-13-9-17-27(33)28-18-10-14-22-34(28)44/h7-24H,1-6H3
InChIKeyULBDARBOJBPFCU-UHFFFAOYSA-N
MW632.90 g/mol
LogP12.91
Rot. Bonds2

About 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole

9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole (PubChem CID 123858083) has the molecular formula C42H36N2S2 and a molecular weight of 632.90 g/mol. Its IUPAC name is 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole.

Molecular Properties

Compound Name9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
PubChem CID123858083
Molecular FormulaC42H36N2S2
Molecular Weight632.90 g/mol
Exact Mass632.23
IUPAC Name9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
SMILESCC(C)(C)c1cc2c(-n3c4ccccc4c4ccccc43)c3sc(C(C)(C)C)cc3c(-n3c4ccccc4c4ccccc43)c2s1
InChIInChI=1S/C42H36N2S2/c1-41(2,3)35-23-29-37(43-31-19-11-7-15-25(31)26-16-8-12-20-32(26)43)40-30(24-36(46-40)42(4,5)6)38(39(29)45-35)44-33-21-13-9-17-27(33)28-18-10-14-22-34(28)44/h7-24H,1-6H3
InChIKeyULBDARBOJBPFCU-UHFFFAOYSA-N
XLogP12.91
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.90
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-carbazol-9-yl-2-(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]carbazole
CID 139552883
9-[2,3,4,5-tetra(carbazol-9-yl)-6-methylphenyl]carbazole
CID 147406745
9-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)carbazole
CID 155452447
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2-carbazol-9-ylbenzene-1,3-diamine
CID 122584908
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(2,5-ditert-butylphenyl)carbazole
CID 143599034
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(10-carbazol-9-yl-2,3-diethylanthracen-9-yl)carbazole
CID 143467653
6,7,8-tri(carbazol-9-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 134351439
2,4-di(carbazol-9-yl)dibenzothiophene-3-carbonitrile
CID 155131777
9-[2,6-bis(2-carbazol-9-ylpropan-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(2-fluorophenyl)phenyl]-3,6-ditert-butylcarbazole
CID 147893149

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole?
The IUPAC name of 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole (CID 123858083) is 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole.
What is the SMILES notation for 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole?
The canonical SMILES for 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole is CC(C)(C)c1cc2c(-n3c4ccccc4c4ccccc43)c3sc(C(C)(C)C)cc3c(-n3c4ccccc4c4ccccc43)c2s1.
What is the InChIKey of 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole?
The InChIKey is ULBDARBOJBPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2S2/c1-41(2,3)35-23-29-37(43-31-19-11-7-15-25(31)26-16-8-12-20-32(26)43)40-30(24-36(46-40)42(4,5)6)38(39(29)45-35)44-33-21-13-9-17-27(33)28-18-10-14-22-34(28)44/h7-24H,1-6H3.
What are the key properties of 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole?
9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole has a molecular weight of 632.90 g/mol, XLogP of 12.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole is sourced from PubChem (CID 123858083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).