2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol

C44H31NO — CID 138968796

IUPAC2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol
SMILESCc1cccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c(-c4ccccc4)c4ccccc34)c(O)c12
InChIInChI=1S/C44H31NO/c1-29-17-16-28-36-37(29)44(46)41(40(32-22-10-4-11-23-32)38(36)30-18-6-2-7-19-30)43-35-27-15-14-26-34(35)39(31-20-8-3-9-21-31)42(45-43)33-24-12-5-13-25-33/h2-28,46H,1H3
InChIKeyKKVQICJHGOGIRY-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.74
Rot. Bonds5

About 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol

2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol (PubChem CID 138968796) has the molecular formula C44H31NO and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol.

Molecular Properties

Compound Name2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol
PubChem CID138968796
Molecular FormulaC44H31NO
Molecular Weight589.74 g/mol
Exact Mass589.24
IUPAC Name2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol
SMILESCc1cccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c(-c4ccccc4)c4ccccc34)c(O)c12
InChIInChI=1S/C44H31NO/c1-29-17-16-28-36-37(29)44(46)41(40(32-22-10-4-11-23-32)38(36)30-18-6-2-7-19-30)43-35-27-15-14-26-34(35)39(31-20-8-3-9-21-31)42(45-43)33-24-12-5-13-25-33/h2-28,46H,1H3
InChIKeyKKVQICJHGOGIRY-UHFFFAOYSA-N
XLogP11.74
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-Isoquinolinol, 7-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-
CID 135513142
2-[6-(2-Hydroxyphenyl)-4-(3-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100804
12-Phenylbenzo[b]acridin-9-ol;hydrochloride
CID 137641590
3-[3-(4-Methoxy-2-methylphenyl)-6-methylisoquinolin-1-yl]phenol
CID 145989463
Dioncophylleine D
CID 135448211
Ent-Dioncophylleine A
CID 135497074
2-[4-(3-Hydroxyphenyl)-6-phenyl-2-pyridinyl]phenol
CID 136159617
2-[6-(3-Hydroxyphenyl)-4-(4-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100812
2-(8-Amino-4-phenyl-5,6-dihydrobenzo[h]quinolin-2-yl)phenol
CID 166627809
2-[6-(2-Hydroxyphenyl)-4-(4-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100805
4-Methyl-2-(4-phenylquinolin-2-yl)phenol
CID 2459772
4-(8-Hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol
CID 135993332

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol?
The IUPAC name of 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol (CID 138968796) is 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol.
What is the SMILES notation for 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol?
The canonical SMILES for 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol is Cc1cccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c(-c4ccccc4)c4ccccc34)c(O)c12.
What is the InChIKey of 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol?
The InChIKey is KKVQICJHGOGIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO/c1-29-17-16-28-36-37(29)44(46)41(40(32-22-10-4-11-23-32)38(36)30-18-6-2-7-19-30)43-35-27-15-14-26-34(35)39(31-20-8-3-9-21-31)42(45-43)33-24-12-5-13-25-33/h2-28,46H,1H3.
What are the key properties of 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol?
2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol has a molecular weight of 589.74 g/mol, XLogP of 11.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diphenylisoquinolin-1-yl)-8-methyl-3,4-diphenylnaphthalen-1-ol is sourced from PubChem (CID 138968796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).