11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one

C49H54N2O2 — CID 157389411

IUPAC11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
SMILESO=C(C=C(O)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12
InChIInChI=1S/C49H54N2O2/c52-42(29-17-7-3-1-5-11-21-38-27-19-31-46-44(38)33-35-50-48(46)40-23-13-9-14-24-40)37-43(53)30-18-8-4-2-6-12-22-39-28-20-32-47-45(39)34-36-51-49(47)41-25-15-10-16-26-41/h9-10,13-16,19-20,23-28,31-37,52H,1-8,11-12,17-18,21-22,29-30H2
InChIKeyFDXDSEGHOAAGBW-UHFFFAOYSA-N
MW702.98 g/mol
LogP13.37
Rot. Bonds21

About 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one

11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one (PubChem CID 157389411) has the molecular formula C49H54N2O2 and a molecular weight of 702.98 g/mol. Its IUPAC name is 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one.

Molecular Properties

Compound Name11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
PubChem CID157389411
Molecular FormulaC49H54N2O2
Molecular Weight702.98 g/mol
Exact Mass702.42
IUPAC Name11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
SMILESO=C(C=C(O)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12
InChIInChI=1S/C49H54N2O2/c52-42(29-17-7-3-1-5-11-21-38-27-19-31-46-44(38)33-35-50-48(46)40-23-13-9-14-24-40)37-43(53)30-18-8-4-2-6-12-22-39-28-20-32-47-45(39)34-36-51-49(47)41-25-15-10-16-26-41/h9-10,13-16,19-20,23-28,31-37,52H,1-8,11-12,17-18,21-22,29-30H2
InChIKeyFDXDSEGHOAAGBW-UHFFFAOYSA-N
XLogP13.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylisoquinolin-5-yl)acetic acid
CID 12851870
4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)
CID 159201940
4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
(1-phenylisoquinolin-5-yl)carbamic acid
CID 174960626
2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid
CID 12851866
[1-(4-bromophenyl)isoquinolin-5-yl]methanol
CID 12851832
(7-naphthalen-1-ylheptanoylamino) benzoate
CID 18979137
2-(3-methoxy-2-phenyl-4-pyridinyl)acetic acid
CID 133095598
1-(4-bromophenyl)-5-(chloromethyl)isoquinoline
CID 12851833
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
carbanide;iridium;1-phenylisoquinoline
CID 166502152

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one?
The IUPAC name of 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one (CID 157389411) is 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one.
What is the SMILES notation for 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one?
The canonical SMILES for 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one is O=C(C=C(O)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12)CCCCCCCCc1cccc2c(-c3ccccc3)nccc12.
What is the InChIKey of 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one?
The InChIKey is FDXDSEGHOAAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O2/c52-42(29-17-7-3-1-5-11-21-38-27-19-31-46-44(38)33-35-50-48(46)40-23-13-9-14-24-40)37-43(53)30-18-8-4-2-6-12-22-39-28-20-32-47-45(39)34-36-51-49(47)41-25-15-10-16-26-41/h9-10,13-16,19-20,23-28,31-37,52H,1-8,11-12,17-18,21-22,29-30H2.
What are the key properties of 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one?
11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one has a molecular weight of 702.98 g/mol, XLogP of 13.37, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one is sourced from PubChem (CID 157389411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).