12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

C46H30N2S — CID 167148599

IUPAC12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESC1=Cc2c(c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4cccc5ccccc45)ccc3n2-c2ccccc2)CC1
InChIInChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-39-21-9-6-18-33(39)37-27-30(25-26-41(37)47)36-28-43-45(35-20-8-11-24-42(35)49-43)46-44(36)34-19-7-10-22-40(34)48(46)38-23-12-14-29-13-4-5-17-32(29)38/h1-5,7-17,19-28H,6,18H2
InChIKeyFIMSGLFAYLITNY-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.88
Rot. Bonds3

About 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167148599) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID167148599
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESC1=Cc2c(c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4cccc5ccccc45)ccc3n2-c2ccccc2)CC1
InChIInChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-39-21-9-6-18-33(39)37-27-30(25-26-41(37)47)36-28-43-45(35-20-8-11-24-42(35)49-43)46-44(36)34-19-7-10-22-40(34)48(46)38-23-12-14-29-13-4-5-17-32(29)38/h1-5,7-17,19-28H,6,18H2
InChIKeyFIMSGLFAYLITNY-UHFFFAOYSA-N
XLogP12.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 167148692
12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530331
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 163863686
12-naphthalen-1-yl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 134530240
12-naphthalen-2-yl-5-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-2-yl-5-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-1-yl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
CID 159922238
5-(9-naphthalen-1-ylcarbazol-3-yl)-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(3-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160706805
9-(9-dibenzothiophen-4-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 155027642
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
3-(9-phenyl-5,6-dihydrocarbazol-3-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 146334259
12-naphthalen-2-yl-6-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-2-yl-6-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 159473458

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (CID 167148599) is 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is C1=Cc2c(c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4cccc5ccccc45)ccc3n2-c2ccccc2)CC1.
What is the InChIKey of 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is FIMSGLFAYLITNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-15-31(16-3-1)47-39-21-9-6-18-33(39)37-27-30(25-26-41(37)47)36-28-43-45(35-20-8-11-24-42(35)49-43)46-44(36)34-19-7-10-22-40(34)48(46)38-23-12-14-29-13-4-5-17-32(29)38/h1-5,7-17,19-28H,6,18H2.
What are the key properties of 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 642.83 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167148599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).