12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole

C38H25N3O — CID 118449433

IUPAC12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nn(Cc3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H25N3O/c1-2-10-26(11-3-1)36-32-14-5-7-15-33(32)40(39-36)24-25-18-20-27(21-19-25)41-34-16-8-4-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23H,24H2
InChIKeyQPGIVYDRQKWXBK-UHFFFAOYSA-N
MW539.64 g/mol
LogP9.75
Rot. Bonds4

About 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole

12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 118449433) has the molecular formula C38H25N3O and a molecular weight of 539.64 g/mol. Its IUPAC name is 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID118449433
Molecular FormulaC38H25N3O
Molecular Weight539.64 g/mol
Exact Mass539.20
IUPAC Name12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nn(Cc3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H25N3O/c1-2-10-26(11-3-1)36-32-14-5-7-15-33(32)40(39-36)24-25-18-20-27(21-19-25)41-34-16-8-4-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23H,24H2
InChIKeyQPGIVYDRQKWXBK-UHFFFAOYSA-N
XLogP9.75
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole (CID 118449433) is 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nn(Cc3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)c3ccccc23)cc1.
What is the InChIKey of 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is QPGIVYDRQKWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O/c1-2-10-26(11-3-1)36-32-14-5-7-15-33(32)40(39-36)24-25-18-20-27(21-19-25)41-34-16-8-4-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23H,24H2.
What are the key properties of 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 539.64 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(3-phenylindazol-1-yl)methyl]phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 118449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).