3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile

C45H29N3O — CID 129291111

IUPAC3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C45H29N3O/c1-27-14-17-40-37(20-27)38-21-28(2)15-18-41(38)48(40)33-23-29(26-46)22-31(25-33)30-8-7-9-32(24-30)47-39-12-5-3-11-36(39)44-42(47)19-16-35-34-10-4-6-13-43(34)49-45(35)44/h3-25H,1-2H3
InChIKeySMCBLMQTRREOTF-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.94
Rot. Bonds3

About 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 129291111) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID129291111
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1
InChIInChI=1S/C45H29N3O/c1-27-14-17-40-37(20-27)38-21-28(2)15-18-41(38)48(40)33-23-29(26-46)22-31(25-33)30-8-7-9-32(24-30)47-39-12-5-3-11-36(39)44-42(47)19-16-35-34-10-4-6-13-43(34)49-45(35)44/h3-25H,1-2H3
InChIKeySMCBLMQTRREOTF-UHFFFAOYSA-N
XLogP11.94
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 129291111) is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is SMCBLMQTRREOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-27-14-17-40-37(20-27)38-21-28(2)15-18-41(38)48(40)33-23-29(26-46)22-31(25-33)30-8-7-9-32(24-30)47-39-12-5-3-11-36(39)44-42(47)19-16-35-34-10-4-6-13-43(34)49-45(35)44/h3-25H,1-2H3.
What are the key properties of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile?
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 627.75 g/mol, XLogP of 11.94, 3 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-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 129291111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).