3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline

C42H27N3S — CID 165023342

IUPAC3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline
SMILESNc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1ccccc1
InChIInChI=1S/C42H27N3S/c43-33-16-10-19-37(45-34-17-7-4-13-28(34)29-14-5-8-18-35(29)45)40(33)26-21-23-36-32(25-26)41-38(44(36)27-11-2-1-3-12-27)24-22-31-30-15-6-9-20-39(30)46-42(31)41/h1-25H,43H2
InChIKeyLMTLAVBZPZKTLI-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.50
Rot. Bonds3

About 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline

3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline (PubChem CID 165023342) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline.

Molecular Properties

Compound Name3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline
PubChem CID165023342
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline
SMILESNc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1ccccc1
InChIInChI=1S/C42H27N3S/c43-33-16-10-19-37(45-34-17-7-4-13-28(34)29-14-5-8-18-35(29)45)40(33)26-21-23-36-32(25-26)41-38(44(36)27-11-2-1-3-12-27)24-22-31-30-15-6-9-20-39(30)46-42(31)41/h1-25H,43H2
InChIKeyLMTLAVBZPZKTLI-UHFFFAOYSA-N
XLogP11.50
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121343953
2-(9-naphthalen-1-ylcarbazol-3-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;18-(9-naphthalen-1-ylcarbazol-3-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 159718428
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 118011351
5-dibenzothiophen-4-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 167243841
3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 159421498
5-[3-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146226846

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline?
The IUPAC name of 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline (CID 165023342) is 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline.
What is the SMILES notation for 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline?
The canonical SMILES for 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline is Nc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1ccccc1.
What is the InChIKey of 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline?
The InChIKey is LMTLAVBZPZKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c43-33-16-10-19-37(45-34-17-7-4-13-28(34)29-14-5-8-18-35(29)45)40(33)26-21-23-36-32(25-26)41-38(44(36)27-11-2-1-3-12-27)24-22-31-30-15-6-9-20-39(30)46-42(31)41/h1-25H,43H2.
What are the key properties of 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline?
3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline has a molecular weight of 605.77 g/mol, XLogP of 11.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline is sourced from PubChem (CID 165023342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).