3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine

C40H30N4O — CID 166945431

IUPAC3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1CC=C(c2nc3c(nc2-n2c4c(c5ccccc52)=CC2CC=CC=C2C=4)oc2ccccc23)C=C2c3ccccc3NC21
InChIInChI=1S/C40H30N4O/c1-23-18-19-26(21-31-27-12-4-7-15-32(27)41-36(23)31)37-39(43-40-38(42-37)29-14-6-9-17-35(29)45-40)44-33-16-8-5-13-28(33)30-20-24-10-2-3-11-25(24)22-34(30)44/h2-9,11-17,19-24,36,41H,10,18H2,1H3
InChIKeyHXNSIPBMTZOCHU-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.70
Rot. Bonds2

About 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine

3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 166945431) has the molecular formula C40H30N4O and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID166945431
Molecular FormulaC40H30N4O
Molecular Weight582.71 g/mol
Exact Mass582.24
IUPAC Name3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1CC=C(c2nc3c(nc2-n2c4c(c5ccccc52)=CC2CC=CC=C2C=4)oc2ccccc23)C=C2c3ccccc3NC21
InChIInChI=1S/C40H30N4O/c1-23-18-19-26(21-31-27-12-4-7-15-32(27)41-36(23)31)37-39(43-40-38(42-37)29-14-6-9-17-35(29)45-40)44-33-16-8-5-13-28(33)30-20-24-10-2-3-11-25(24)22-34(30)44/h2-9,11-17,19-24,36,41H,10,18H2,1H3
InChIKeyHXNSIPBMTZOCHU-UHFFFAOYSA-N
XLogP7.70
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Related Compounds

2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile
CID 166945450
3-benzo[b]carbazol-5-yl-2-pyridin-4-yl-[1]benzofuro[2,3-b]pyrazine
CID 146391647
3-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-b]pyrazine
CID 146391578
3-benzo[b]carbazol-5-yl-2-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine
CID 137433474
3-(8a,9,9-trimethyl-4bH-fluoren-4-yl)-2-benzo[b]carbazol-5-yl-[1]benzofuro[2,3-b]pyrazine
CID 166945090
3-[4-(4-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2-dihydropyridin-6-yl)cyclohexa-1,5-dien-1-yl]-9-(3-dibenzofuran-4-ylphenyl)-1,2-dihydrocarbazole
CID 118123060
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
12-carbazol-9-yl-7-(3-phenyl-[1]benzofuro[2,3-b]pyrazin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 152991325
2-tert-butyl-3-phenyl-[1]benzofuro[2,3-b]pyrazine
CID 167353771
9-[4-[4-(2,3-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-phenylcarbazole
CID 153304402
9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1S)-4-phenylcyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 153304474
4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 177271432

Frequently Asked Questions

What is the IUPAC name of 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine (CID 166945431) is 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine is CC1CC=C(c2nc3c(nc2-n2c4c(c5ccccc52)=CC2CC=CC=C2C=4)oc2ccccc23)C=C2c3ccccc3NC21.
What is the InChIKey of 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is HXNSIPBMTZOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O/c1-23-18-19-26(21-31-27-12-4-7-15-32(27)41-36(23)31)37-39(43-40-38(42-37)29-14-6-9-17-35(29)45-40)44-33-16-8-5-13-28(33)30-20-24-10-2-3-11-25(24)22-34(30)44/h2-9,11-17,19-24,36,41H,10,18H2,1H3.
What are the key properties of 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine?
3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 582.71 g/mol, XLogP of 7.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,10a-dihydrobenzo[b]carbazol-5-yl)-2-(6-methyl-5,5a,6,7-tetrahydrocyclohepta[b]indol-9-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 166945431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).