1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine

C37H32BrNO3 — CID 59188708

IUPAC1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCOc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(c1ccccc1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C37H32BrNO3/c1-40-35-23-32-30-18-19-37(26-8-4-3-5-9-26,27-12-16-29(17-13-27)39-20-6-7-21-39)42-34(30)22-31(33(32)24-36(35)41-2)25-10-14-28(38)15-11-25/h3-5,8-19,22-24H,6-7,20-21H2,1-2H3
InChIKeyIJTNHXOMICCKTE-UHFFFAOYSA-N
MW618.57 g/mol
LogP9.24
Rot. Bonds6

About 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 59188708) has the molecular formula C37H32BrNO3 and a molecular weight of 618.57 g/mol. Its IUPAC name is 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID59188708
Molecular FormulaC37H32BrNO3
Molecular Weight618.57 g/mol
Exact Mass617.16
IUPAC Name1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCOc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(c1ccccc1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C37H32BrNO3/c1-40-35-23-32-30-18-19-37(26-8-4-3-5-9-26,27-12-16-29(17-13-27)39-20-6-7-21-39)42-34(30)22-31(33(32)24-36(35)41-2)25-10-14-28(38)15-11-25/h3-5,8-19,22-24H,6-7,20-21H2,1-2H3
InChIKeyIJTNHXOMICCKTE-UHFFFAOYSA-N
XLogP9.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 59188708) is 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine is COc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(c1ccccc1)(c1ccc(N2CCCC2)cc1)O3.
What is the InChIKey of 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is IJTNHXOMICCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrNO3/c1-40-35-23-32-30-18-19-37(26-8-4-3-5-9-26,27-12-16-29(17-13-27)39-20-6-7-21-39)42-34(30)22-31(33(32)24-36(35)41-2)25-10-14-28(38)15-11-25/h3-5,8-19,22-24H,6-7,20-21H2,1-2H3.
What are the key properties of 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 618.57 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 59188708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).