9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol

C36H22N2OS2 — CID 59445003

IUPAC9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol
SMILESSc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc(S)ccc54)cc3c2c1
InChIInChI=1S/C36H22N2OS2/c40-23-11-13-33-27(19-23)25-5-1-3-7-31(25)37(33)21-9-15-35-29(17-21)30-18-22(10-16-36(30)39-35)38-32-8-4-2-6-26(32)28-20-24(41)12-14-34(28)38/h1-20,40-41H
InChIKeyHQKNYTVLNCRYBU-UHFFFAOYSA-N
MW562.72 g/mol
LogP10.36
Rot. Bonds2

About 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol

9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol (PubChem CID 59445003) has the molecular formula C36H22N2OS2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol.

Molecular Properties

Compound Name9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol
PubChem CID59445003
Molecular FormulaC36H22N2OS2
Molecular Weight562.72 g/mol
Exact Mass562.12
IUPAC Name9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol
SMILESSc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc(S)ccc54)cc3c2c1
InChIInChI=1S/C36H22N2OS2/c40-23-11-13-33-27(19-23)25-5-1-3-7-31(25)37(33)21-9-15-35-29(17-21)30-18-22(10-16-36(30)39-35)38-32-8-4-2-6-26(32)28-20-24(41)12-14-34(28)38/h1-20,40-41H
InChIKeyHQKNYTVLNCRYBU-UHFFFAOYSA-N
XLogP10.36
TPSA23.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 59348295
9-dibenzofuran-2-yl-3-methylcarbazole
CID 90211137
3-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole
CID 59348276
2-[9-(8-carbazol-9-yldibenzofuran-2-yl)carbazol-3-yl]ethanethiol
CID 134420356
3-carbazol-9-yl-9-(7-carbazol-9-yldibenzofuran-3-yl)carbazole
CID 123285372
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-dibenzofuran-2-yl-3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 123818422
3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
3,6-bis(9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594554
9-[16-(16-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 59147197
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402

Frequently Asked Questions

What is the IUPAC name of 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol?
The IUPAC name of 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol (CID 59445003) is 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol.
What is the SMILES notation for 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol?
The canonical SMILES for 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol is Sc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc(S)ccc54)cc3c2c1.
What is the InChIKey of 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol?
The InChIKey is HQKNYTVLNCRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS2/c40-23-11-13-33-27(19-23)25-5-1-3-7-31(25)37(33)21-9-15-35-29(17-21)30-18-22(10-16-36(30)39-35)38-32-8-4-2-6-26(32)28-20-24(41)12-14-34(28)38/h1-20,40-41H.
What are the key properties of 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol?
9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol has a molecular weight of 562.72 g/mol, XLogP of 10.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol is sourced from PubChem (CID 59445003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).