2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

C43H28N2S2 — CID 167454247

IUPAC2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESC1=CC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc4c(ccc5sc6ccccc6c54)s3)cc2)=CCC1
InChIInChI=1S/C43H28N2S2/c1-3-9-27(10-4-1)30-17-21-36-34(25-30)35-26-31(28-11-5-2-6-12-28)18-22-37(35)45(36)32-19-15-29(16-20-32)43-44-42-40(47-43)24-23-39-41(42)33-13-7-8-14-38(33)46-39/h1,3-5,7-26H,2,6H2
InChIKeyIGDZWBTYRCMMGZ-UHFFFAOYSA-N
MW636.85 g/mol
LogP12.83
Rot. Bonds4

About 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 167454247) has the molecular formula C43H28N2S2 and a molecular weight of 636.85 g/mol. Its IUPAC name is 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID167454247
Molecular FormulaC43H28N2S2
Molecular Weight636.85 g/mol
Exact Mass636.17
IUPAC Name2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESC1=CC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc4c(ccc5sc6ccccc6c54)s3)cc2)=CCC1
InChIInChI=1S/C43H28N2S2/c1-3-9-27(10-4-1)30-17-21-36-34(25-30)35-26-31(28-11-5-2-6-12-28)18-22-37(35)45(36)32-19-15-29(16-20-32)43-44-42-40(47-43)24-23-39-41(42)33-13-7-8-14-38(33)46-39/h1,3-5,7-26H,2,6H2
InChIKeyIGDZWBTYRCMMGZ-UHFFFAOYSA-N
XLogP12.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 170041721
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453330
14-phenyl-18-(4-phenylphenyl)-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 122593601
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454413
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063273
6-cyclohexa-1,5-dien-1-yl-N-dibenzothiophen-2-yl-N,9-diphenylcarbazol-4-amine
CID 90377526
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 167454247) is 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is C1=CC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3nc4c(ccc5sc6ccccc6c54)s3)cc2)=CCC1.
What is the InChIKey of 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is IGDZWBTYRCMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S2/c1-3-9-27(10-4-1)30-17-21-36-34(25-30)35-26-31(28-11-5-2-6-12-28)18-22-37(35)45(36)32-19-15-29(16-20-32)43-44-42-40(47-43)24-23-39-41(42)33-13-7-8-14-38(33)46-39/h1,3-5,7-26H,2,6H2.
What are the key properties of 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 636.85 g/mol, XLogP of 12.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167454247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).