1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole

C44H31N3O — CID 163649513

IUPAC1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole
SMILESC1=c2c(n(-c3ccccc3)c3ccccc23)=CCC1c1nn(Cc2cccc(-c3ccccc3)c2)c2ccc3oc4ccccc4c3c12
InChIInChI=1S/C44H31N3O/c1-3-13-30(14-4-1)31-15-11-12-29(26-31)28-46-39-24-25-41-42(35-19-8-10-21-40(35)48-41)43(39)44(45-46)32-22-23-38-36(27-32)34-18-7-9-20-37(34)47(38)33-16-5-2-6-17-33/h1-21,23-27,32H,22,28H2
InChIKeyILAZFUBNBSCUKS-UHFFFAOYSA-N
MW617.75 g/mol
LogP9.34
Rot. Bonds5

About 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole

1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole (PubChem CID 163649513) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole.

Molecular Properties

Compound Name1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole
PubChem CID163649513
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole
SMILESC1=c2c(n(-c3ccccc3)c3ccccc23)=CCC1c1nn(Cc2cccc(-c3ccccc3)c2)c2ccc3oc4ccccc4c3c12
InChIInChI=1S/C44H31N3O/c1-3-13-30(14-4-1)31-15-11-12-29(26-31)28-46-39-24-25-41-42(35-19-8-10-21-40(35)48-41)43(39)44(45-46)32-22-23-38-36(27-32)34-18-7-9-20-37(34)47(38)33-16-5-2-6-17-33/h1-21,23-27,32H,22,28H2
InChIKeyILAZFUBNBSCUKS-UHFFFAOYSA-N
XLogP9.34
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole?
The IUPAC name of 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole (CID 163649513) is 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole.
What is the SMILES notation for 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole?
The canonical SMILES for 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole is C1=c2c(n(-c3ccccc3)c3ccccc23)=CCC1c1nn(Cc2cccc(-c3ccccc3)c2)c2ccc3oc4ccccc4c3c12.
What is the InChIKey of 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole?
The InChIKey is ILAZFUBNBSCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-3-13-30(14-4-1)31-15-11-12-29(26-31)28-46-39-24-25-41-42(35-19-8-10-21-40(35)48-41)43(39)44(45-46)32-22-23-38-36(27-32)34-18-7-9-20-37(34)47(38)33-16-5-2-6-17-33/h1-21,23-27,32H,22,28H2.
What are the key properties of 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole?
1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole has a molecular weight of 617.75 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-phenyl-2,3-dihydrocarbazol-3-yl)-3-[(3-phenylphenyl)methyl]-[1]benzofuro[3,2-e]indazole is sourced from PubChem (CID 163649513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).