3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile

C50H32N4O — CID 129291108

IUPAC3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2oc3c(ccc4c3c3cc(C)ccc3n4-c3cc(C#N)cc(-c4cccc(-n5c6ccccc6c6ccc(-c7ccccn7)cc65)c4)c3)c2c1
InChIInChI=1S/C50H32N4O/c1-30-13-18-45-42(23-30)49-46(19-17-40-41-22-31(2)14-20-48(41)55-50(40)49)54(45)37-25-32(29-51)24-35(27-37)33-8-7-9-36(26-33)53-44-12-4-3-10-38(44)39-16-15-34(28-47(39)53)43-11-5-6-21-52-43/h3-28H,1-2H3
InChIKeyMYMOOYSLZIMKML-UHFFFAOYSA-N
MW704.83 g/mol
LogP13.00
Rot. Bonds4

About 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile

3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 129291108) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID129291108
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2oc3c(ccc4c3c3cc(C)ccc3n4-c3cc(C#N)cc(-c4cccc(-n5c6ccccc6c6ccc(-c7ccccn7)cc65)c4)c3)c2c1
InChIInChI=1S/C50H32N4O/c1-30-13-18-45-42(23-30)49-46(19-17-40-41-22-31(2)14-20-48(41)55-50(40)49)54(45)37-25-32(29-51)24-35(27-37)33-8-7-9-36(26-33)53-44-12-4-3-10-38(44)39-16-15-34(28-47(39)53)43-11-5-6-21-52-43/h3-28H,1-2H3
InChIKeyMYMOOYSLZIMKML-UHFFFAOYSA-N
XLogP13.00
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 129291264
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
6-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543561
9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574415
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291151
9-[3-cyano-5-[3-(20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574885
3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]benzonitrile;3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile;3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-cyanophenyl]benzonitrile;3-[3-cyano-5-(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-(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 160752730
5-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543091
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 177276929

Frequently Asked Questions

What is the IUPAC name of 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile (CID 129291108) is 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile is Cc1ccc2oc3c(ccc4c3c3cc(C)ccc3n4-c3cc(C#N)cc(-c4cccc(-n5c6ccccc6c6ccc(-c7ccccn7)cc65)c4)c3)c2c1.
What is the InChIKey of 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is MYMOOYSLZIMKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-30-13-18-45-42(23-30)49-46(19-17-40-41-22-31(2)14-20-48(41)55-50(40)49)54(45)37-25-32(29-51)24-35(27-37)33-8-7-9-36(26-33)53-44-12-4-3-10-38(44)39-16-15-34(28-47(39)53)43-11-5-6-21-52-43/h3-28H,1-2H3.
What are the key properties of 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile?
3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 704.83 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).