5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile

C44H31N3O — CID 155299841

IUPAC5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC12C=CC=CC1N(c1ccccc1C1CC=C(C#N)C=C1n1c3ccccc3c3ccc4c5ccccc5oc4c31)c1ccccc12
InChIInChI=1S/C44H31N3O/c1-44-25-11-10-20-41(44)46(38-18-8-5-15-35(38)44)36-16-6-2-12-29(36)31-22-21-28(27-45)26-39(31)47-37-17-7-3-13-30(37)33-23-24-34-32-14-4-9-19-40(32)48-43(34)42(33)47/h2-21,23-26,31,41H,22H2,1H3
InChIKeyBGYGAGYXYDZJEQ-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.08
Rot. Bonds3

About 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile

5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 155299841) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID155299841
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC12C=CC=CC1N(c1ccccc1C1CC=C(C#N)C=C1n1c3ccccc3c3ccc4c5ccccc5oc4c31)c1ccccc12
InChIInChI=1S/C44H31N3O/c1-44-25-11-10-20-41(44)46(38-18-8-5-15-35(38)44)36-16-6-2-12-29(36)31-22-21-28(27-45)26-39(31)47-37-17-7-3-13-30(37)33-23-24-34-32-14-4-9-19-40(32)48-43(34)42(33)47/h2-21,23-26,31,41H,22H2,1H3
InChIKeyBGYGAGYXYDZJEQ-UHFFFAOYSA-N
XLogP11.08
TPSA45.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(4b-methyl-8aH-carbazol-9-yl)-5-carbazol-9-ylphenyl]carbazole
CID 91518473
9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 165037523
9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile
CID 126596612
4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole
CID 165103646
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
9-[2-(4b-methyl-8aH-carbazol-9-yl)-2-methyl-1H-dibenzofuran-4-yl]carbazole
CID 163921758
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597100
5-[4-[4-(4b-methyl-9-phenyl-8aH-carbazol-2-yl)-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 167043609
3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 155299689
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
CID 139550395
9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
CID 167280750

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile (CID 155299841) is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile is CC12C=CC=CC1N(c1ccccc1C1CC=C(C#N)C=C1n1c3ccccc3c3ccc4c5ccccc5oc4c31)c1ccccc12.
What is the InChIKey of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is BGYGAGYXYDZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44-25-11-10-20-41(44)46(38-18-8-5-15-35(38)44)36-16-6-2-12-29(36)31-22-21-28(27-45)26-39(31)47-37-17-7-3-13-30(37)33-23-24-34-32-14-4-9-19-40(32)48-43(34)42(33)47/h2-21,23-26,31,41H,22H2,1H3.
What are the key properties of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile?
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 617.75 g/mol, XLogP of 11.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 155299841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).