3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol

C47H42N2S2 — CID 144644614

IUPAC3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
SMILESCC.CC.CS.c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1
InChIInChI=1S/C42H26N2S.2C2H6.CH4S/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;3*1-2/h1-26H;2*1-2H3;2H,1H3
InChIKeySORPESOLMOQADI-UHFFFAOYSA-N
MW699.00 g/mol
LogP14.51
Rot. Bonds3

About 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol

3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol (PubChem CID 144644614) has the molecular formula C47H42N2S2 and a molecular weight of 699.00 g/mol. Its IUPAC name is 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol.

Molecular Properties

Compound Name3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
PubChem CID144644614
Molecular FormulaC47H42N2S2
Molecular Weight699.00 g/mol
Exact Mass698.28
IUPAC Name3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
SMILESCC.CC.CS.c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1
InChIInChI=1S/C42H26N2S.2C2H6.CH4S/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;3*1-2/h1-26H;2*1-2H3;2H,1H3
InChIKeySORPESOLMOQADI-UHFFFAOYSA-N
XLogP14.51
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
CID 144619443
CID 144619443
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804

Frequently Asked Questions

What is the IUPAC name of 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol?
The IUPAC name of 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol (CID 144644614) is 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol.
What is the SMILES notation for 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol?
The canonical SMILES for 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol is CC.CC.CS.c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1.
What is the InChIKey of 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol?
The InChIKey is SORPESOLMOQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S.2C2H6.CH4S/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;3*1-2/h1-26H;2*1-2H3;2H,1H3.
What are the key properties of 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol?
3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol has a molecular weight of 699.00 g/mol, XLogP of 14.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol is sourced from PubChem (CID 144644614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).