2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C51H28F3N3O2 — CID 134295576

IUPAC2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C51H28F3N3O2/c1-28-22-29(24-31(23-28)51(52,53)54)30-25-43(56-39-14-6-2-12-36(39)47-41(56)20-18-34-32-10-4-8-16-45(32)58-49(34)47)38(27-55)44(26-30)57-40-15-7-3-13-37(40)48-42(57)21-19-35-33-11-5-9-17-46(33)59-50(35)48/h2-26H,1H3
InChIKeyJQPWLXRWVGXBJR-UHFFFAOYSA-N
MW771.80 g/mol
LogP14.55
Rot. Bonds3

About 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295576) has the molecular formula C51H28F3N3O2 and a molecular weight of 771.80 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295576
Molecular FormulaC51H28F3N3O2
Molecular Weight771.80 g/mol
Exact Mass771.21
IUPAC Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C51H28F3N3O2/c1-28-22-29(24-31(23-28)51(52,53)54)30-25-43(56-39-14-6-2-12-36(39)47-41(56)20-18-34-32-10-4-8-16-45(32)58-49(34)47)38(27-55)44(26-30)57-40-15-7-3-13-37(40)48-42(57)21-19-35-33-11-5-9-17-46(33)59-50(35)48/h2-26H,1H3
InChIKeyJQPWLXRWVGXBJR-UHFFFAOYSA-N
XLogP14.55
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.80
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295576) is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JQPWLXRWVGXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F3N3O2/c1-28-22-29(24-31(23-28)51(52,53)54)30-25-43(56-39-14-6-2-12-36(39)47-41(56)20-18-34-32-10-4-8-16-45(32)58-49(34)47)38(27-55)44(26-30)57-40-15-7-3-13-37(40)48-42(57)21-19-35-33-11-5-9-17-46(33)59-50(35)48/h2-26H,1H3.
What are the key properties of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 771.80 g/mol, XLogP of 14.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).