3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile

C49H29N3O — CID 129291106

IUPAC3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3c(-c4ccccc4)cccc32)c1
InChIInChI=1S/C49H29N3O/c50-30-31-26-34(29-36(27-31)52-42-20-7-4-17-40(42)47-37(19-11-22-44(47)52)32-12-2-1-3-13-32)33-14-10-15-35(28-33)51-43-21-8-5-18-41(43)48-45(51)25-24-39-38-16-6-9-23-46(38)53-49(39)48/h1-29H
InChIKeyQRTKBCMXAGIURS-UHFFFAOYSA-N
MW675.79 g/mol
LogP12.99
Rot. Bonds4

About 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile (PubChem CID 129291106) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
PubChem CID129291106
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3c(-c4ccccc4)cccc32)c1
InChIInChI=1S/C49H29N3O/c50-30-31-26-34(29-36(27-31)52-42-20-7-4-17-40(42)47-37(19-11-22-44(47)52)32-12-2-1-3-13-32)33-14-10-15-35(28-33)51-43-21-8-5-18-41(43)48-45(51)25-24-39-38-16-6-9-23-46(38)53-49(39)48/h1-29H
InChIKeyQRTKBCMXAGIURS-UHFFFAOYSA-N
XLogP12.99
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
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-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzonitrile
CID 139340065
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-([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
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
2-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]phenyl]benzonitrile;3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]phenyl]benzonitrile;2-[3-carbazol-9-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile;3-[3-carbazol-9-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile
CID 159371749
2-[4-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]benzonitrile
CID 139339960
6-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543561

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile (CID 129291106) is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3c(-c4ccccc4)cccc32)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is QRTKBCMXAGIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c50-30-31-26-34(29-36(27-31)52-42-20-7-4-17-40(42)47-37(19-11-22-44(47)52)32-12-2-1-3-13-32)33-14-10-15-35(28-33)51-43-21-8-5-18-41(43)48-45(51)25-24-39-38-16-6-9-23-46(38)53-49(39)48/h1-29H.
What are the key properties of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile?
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 675.79 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 129291106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).