2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile

C42H25N5O — CID 166945450

IUPAC2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc3c(nc2-c2ccc4cccnc4c2)oc2ccccc23)ccc1-n1c2c(c3ccccc31)=CC1CC=CC=C1C=2
InChIInChI=1S/C42H25N5O/c43-24-30-20-28(17-18-35(30)47-36-13-5-3-11-31(36)33-21-26-8-1-2-9-27(26)23-37(33)47)39-40(29-16-15-25-10-7-19-44-34(25)22-29)46-42-41(45-39)32-12-4-6-14-38(32)48-42/h1-7,9-23,26H,8H2
InChIKeyBMGOUPJMKIHXCD-UHFFFAOYSA-N
MW615.70 g/mol
LogP8.15
Rot. Bonds3

About 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile

2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile (PubChem CID 166945450) has the molecular formula C42H25N5O and a molecular weight of 615.70 g/mol. Its IUPAC name is 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile
PubChem CID166945450
Molecular FormulaC42H25N5O
Molecular Weight615.70 g/mol
Exact Mass615.21
IUPAC Name2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc3c(nc2-c2ccc4cccnc4c2)oc2ccccc23)ccc1-n1c2c(c3ccccc31)=CC1CC=CC=C1C=2
InChIInChI=1S/C42H25N5O/c43-24-30-20-28(17-18-35(30)47-36-13-5-3-11-31(36)33-21-26-8-1-2-9-27(26)23-37(33)47)39-40(29-16-15-25-10-7-19-44-34(25)22-29)46-42-41(45-39)32-12-4-6-14-38(32)48-42/h1-7,9-23,26H,8H2
InChIKeyBMGOUPJMKIHXCD-UHFFFAOYSA-N
XLogP8.15
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
CID 170051634
3-benzo[b]carbazol-5-yl-2-pyridin-4-yl-[1]benzofuro[2,3-b]pyrazine
CID 146391647
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
3-[3-cyano-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)phenyl]-5-phenylpyridine-2-carbonitrile
CID 167012503
5-(3-cyanophenyl)-2-[27-(3-cyanophenyl)-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl]benzonitrile
CID 170051908
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129299824
3-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-b]pyrazine
CID 146391578
7-(7-phenanthren-2-ylnaphthalen-2-yl)quinoline
CID 121287261
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664673
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398

Frequently Asked Questions

What is the IUPAC name of 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile?
The IUPAC name of 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile (CID 166945450) is 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile is N#Cc1cc(-c2nc3c(nc2-c2ccc4cccnc4c2)oc2ccccc23)ccc1-n1c2c(c3ccccc31)=CC1CC=CC=C1C=2.
What is the InChIKey of 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile?
The InChIKey is BMGOUPJMKIHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O/c43-24-30-20-28(17-18-35(30)47-36-13-5-3-11-31(36)33-21-26-8-1-2-9-27(26)23-37(33)47)39-40(29-16-15-25-10-7-19-44-34(25)22-29)46-42-41(45-39)32-12-4-6-14-38(32)48-42/h1-7,9-23,26H,8H2.
What are the key properties of 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile?
2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile has a molecular weight of 615.70 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10a-dihydrobenzo[b]carbazol-5-yl)-5-(3-quinolin-7-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 166945450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).