9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole

C49H32N2O — CID 134223176

IUPAC9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole
SMILESC1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)C1
InChIInChI=1S/C49H32N2O/c1-3-13-36(14-4-1)50-44-19-9-7-17-38(44)40-28-33(22-25-46(40)50)32-12-11-21-48-42(30-32)43-31-35(24-27-49(43)52-48)34-23-26-47-41(29-34)39-18-8-10-20-45(39)51(47)37-15-5-2-6-16-37/h1-20,22-31H,21H2
InChIKeyHIHPYTDSOWDKNG-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.95
Rot. Bonds4

About 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole

9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole (PubChem CID 134223176) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole
PubChem CID134223176
Molecular FormulaC49H32N2O
Molecular Weight664.81 g/mol
Exact Mass664.25
IUPAC Name9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole
SMILESC1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)C1
InChIInChI=1S/C49H32N2O/c1-3-13-36(14-4-1)50-44-19-9-7-17-38(44)40-28-33(22-25-46(40)50)32-12-11-21-48-42(30-32)43-31-35(24-27-49(43)52-48)34-23-26-47-41(29-34)39-18-8-10-20-45(39)51(47)37-15-5-2-6-16-37/h1-20,22-31H,21H2
InChIKeyHIHPYTDSOWDKNG-UHFFFAOYSA-N
XLogP12.95
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole?
The IUPAC name of 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole (CID 134223176) is 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole is C1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)C1.
What is the InChIKey of 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole?
The InChIKey is HIHPYTDSOWDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-3-13-36(14-4-1)50-44-19-9-7-17-38(44)40-28-33(22-25-46(40)50)32-12-11-21-48-42(30-32)43-31-35(24-27-49(43)52-48)34-23-26-47-41(29-34)39-18-8-10-20-45(39)51(47)37-15-5-2-6-16-37/h1-20,22-31H,21H2.
What are the key properties of 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole?
9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole has a molecular weight of 664.81 g/mol, XLogP of 12.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole is sourced from PubChem (CID 134223176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).