10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine

C33H27BrN2 — CID 174587965

IUPAC10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine
SMILESBrc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.c1ccc2cnncc2c1
InChIInChI=1S/C25H21Br.C8H6N2/c26-21-9-3-5-17(16-21)15-20-8-4-7-19-12-13-23-22-10-2-1-6-18(22)11-14-24(23)25(19)20;1-2-4-8-6-10-9-5-7(8)3-1/h2-5,7-10,12-13,16H,1,6,11,14-15H2;1-6H
InChIKeyMBFPQPJZHUYADD-UHFFFAOYSA-N
MW531.50 g/mol
LogP8.87
Rot. Bonds2

About 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine

10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine (PubChem CID 174587965) has the molecular formula C33H27BrN2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine.

Molecular Properties

Compound Name10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine
PubChem CID174587965
Molecular FormulaC33H27BrN2
Molecular Weight531.50 g/mol
Exact Mass530.14
IUPAC Name10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine
SMILESBrc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.c1ccc2cnncc2c1
InChIInChI=1S/C25H21Br.C8H6N2/c26-21-9-3-5-17(16-21)15-20-8-4-7-19-12-13-23-22-10-2-1-6-18(22)11-14-24(23)25(19)20;1-2-4-8-6-10-9-5-7(8)3-1/h2-5,7-10,12-13,16H,1,6,11,14-15H2;1-6H
InChIKeyMBFPQPJZHUYADD-UHFFFAOYSA-N
XLogP8.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine?
The IUPAC name of 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine (CID 174587965) is 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine.
What is the SMILES notation for 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine?
The canonical SMILES for 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine is Brc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.c1ccc2cnncc2c1.
What is the InChIKey of 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine?
The InChIKey is MBFPQPJZHUYADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br.C8H6N2/c26-21-9-3-5-17(16-21)15-20-8-4-7-19-12-13-23-22-10-2-1-6-18(22)11-14-24(23)25(19)20;1-2-4-8-6-10-9-5-7(8)3-1/h2-5,7-10,12-13,16H,1,6,11,14-15H2;1-6H.
What are the key properties of 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine?
10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine has a molecular weight of 531.50 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine is sourced from PubChem (CID 174587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).