3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine

C38H27N3S — CID 163480485

IUPAC3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=C(C2=Nc3c(sc4ccccc34)NC2n2c3ccccc3c3cc4ccccc4cc32)C=C(c2ccccc2)CC1
InChIInChI=1S/C38H27N3S/c1-2-11-24(12-3-1)25-15-10-16-28(21-25)35-37(40-38-36(39-35)30-18-7-9-20-34(30)42-38)41-32-19-8-6-17-29(32)31-22-26-13-4-5-14-27(26)23-33(31)41/h1-9,11-14,16-23,37,40H,10,15H2
InChIKeyCECROLPTCUAPEV-UHFFFAOYSA-N
MW557.72 g/mol
LogP10.66
Rot. Bonds3

About 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine

3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 163480485) has the molecular formula C38H27N3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine
PubChem CID163480485
Molecular FormulaC38H27N3S
Molecular Weight557.72 g/mol
Exact Mass557.19
IUPAC Name3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=C(C2=Nc3c(sc4ccccc34)NC2n2c3ccccc3c3cc4ccccc4cc32)C=C(c2ccccc2)CC1
InChIInChI=1S/C38H27N3S/c1-2-11-24(12-3-1)25-15-10-16-28(21-25)35-37(40-38-36(39-35)30-18-7-9-20-34(30)42-38)41-32-19-8-6-17-29(32)31-22-26-13-4-5-14-27(26)23-33(31)41/h1-9,11-14,16-23,37,40H,10,15H2
InChIKeyCECROLPTCUAPEV-UHFFFAOYSA-N
XLogP10.66
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[18-[8-[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine
CID 137433776
2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 146182007
3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine
CID 166945065
2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 166945456
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
9-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]carbazole
CID 166919142
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
CID 163743140
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CID 170077644
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621257
16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466029
2-(4-methylphenyl)-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 144646007

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine (CID 163480485) is 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine is C1=C(C2=Nc3c(sc4ccccc34)NC2n2c3ccccc3c3cc4ccccc4cc32)C=C(c2ccccc2)CC1.
What is the InChIKey of 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is CECROLPTCUAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3S/c1-2-11-24(12-3-1)25-15-10-16-28(21-25)35-37(40-38-36(39-35)30-18-7-9-20-34(30)42-38)41-32-19-8-6-17-29(32)31-22-26-13-4-5-14-27(26)23-33(31)41/h1-9,11-14,16-23,37,40H,10,15H2.
What are the key properties of 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine?
3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 557.72 g/mol, XLogP of 10.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 163480485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).