2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline

C28H27NO — CID 123815597

IUPAC2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline
SMILESCc1ccc2ccc(C)c3c2c1C(C1=CC=CC(C)C=C1)N(O)C3c1ccccc1
InChIInChI=1S/C28H27NO/c1-18-8-7-11-23(15-12-18)28-25-20(3)14-17-21-16-13-19(2)24(26(21)25)27(29(28)30)22-9-5-4-6-10-22/h4-18,27-28,30H,1-3H3
InChIKeyZSZSLKIUTNVJKX-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.98
Rot. Bonds2

About 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline

2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline (PubChem CID 123815597) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline.

Molecular Properties

Compound Name2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline
PubChem CID123815597
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline
SMILESCc1ccc2ccc(C)c3c2c1C(C1=CC=CC(C)C=C1)N(O)C3c1ccccc1
InChIInChI=1S/C28H27NO/c1-18-8-7-11-23(15-12-18)28-25-20(3)14-17-21-16-13-19(2)24(26(21)25)27(29(28)30)22-9-5-4-6-10-22/h4-18,27-28,30H,1-3H3
InChIKeyZSZSLKIUTNVJKX-UHFFFAOYSA-N
XLogP6.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-4,9-dimethyl-1,3-diphenyl-2,3-dihydro-1H-phenalene
CID 159807996
(1S,3R)-2-hydroxy-3-methyl-1-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 98199618
3,7-dimethyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene
CID 143691783
4,7-dimethyl-1-phenyl-1H-indene
CID 86724422
(3R)-1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-phenylpiperazine-2,5-dione
CID 7692921
2-phenyl-2H-pyridin-1-amine
CID 152538395
1-(4-methylphenyl)-6-phenylpiperazine-2,5-dione
CID 64959343
1-methyl-3-(5-methylcyclohepta-1,3,6-trien-1-yl)indole
CID 142928655
[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite
CID 139316554
benzene;1,2-xylene
CID 161464493
7-hydroxy-2,4-dimethyl-3-phenyl-2,3-dihydroinden-1-one
CID 14834731
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline?
The IUPAC name of 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline (CID 123815597) is 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline.
What is the SMILES notation for 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline?
The canonical SMILES for 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline is Cc1ccc2ccc(C)c3c2c1C(C1=CC=CC(C)C=C1)N(O)C3c1ccccc1.
What is the InChIKey of 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline?
The InChIKey is ZSZSLKIUTNVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO/c1-18-8-7-11-23(15-12-18)28-25-20(3)14-17-21-16-13-19(2)24(26(21)25)27(29(28)30)22-9-5-4-6-10-22/h4-18,27-28,30H,1-3H3.
What are the key properties of 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline?
2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline has a molecular weight of 393.53 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,9-dimethyl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-phenyl-1,3-dihydrobenzo[de]isoquinoline is sourced from PubChem (CID 123815597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).