12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile

C50H26N4O2 — CID 129299893

IUPAC12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)cc(-n2c3ccc(C#N)cc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26N4O2/c51-27-29-13-20-42-40(25-29)36-19-22-46-48(39-9-3-6-12-45(39)55-46)49(36)54(42)34-24-30(28-52)23-32(26-34)31-14-16-33(17-15-31)53-41-10-4-1-8-38(41)47-43(53)21-18-37-35-7-2-5-11-44(35)56-50(37)47/h1-26H
InChIKeyJBCXJTJNDAYGDG-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.09
Rot. Bonds3

About 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile

12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile (PubChem CID 129299893) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile.

Molecular Properties

Compound Name12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile
PubChem CID129299893
Molecular FormulaC50H26N4O2
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC Name12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)cc(-n2c3ccc(C#N)cc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26N4O2/c51-27-29-13-20-42-40(25-29)36-19-22-46-48(39-9-3-6-12-45(39)55-46)49(36)54(42)34-24-30(28-52)23-32(26-34)31-14-16-33(17-15-31)53-41-10-4-1-8-38(41)47-43(53)21-18-37-35-7-2-5-11-44(35)56-50(37)47/h1-26H
InChIKeyJBCXJTJNDAYGDG-UHFFFAOYSA-N
XLogP13.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile?
The IUPAC name of 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile (CID 129299893) is 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile.
What is the SMILES notation for 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile?
The canonical SMILES for 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)cc(-n2c3ccc(C#N)cc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile?
The InChIKey is JBCXJTJNDAYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c51-27-29-13-20-42-40(25-29)36-19-22-46-48(39-9-3-6-12-45(39)55-46)49(36)54(42)34-24-30(28-52)23-32(26-34)31-14-16-33(17-15-31)53-41-10-4-1-8-38(41)47-43(53)21-18-37-35-7-2-5-11-44(35)56-50(37)47/h1-26H.
What are the key properties of 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile?
12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-a]carbazole-9-carbonitrile is sourced from PubChem (CID 129299893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).