1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline

C50H52N2 — CID 89071535

IUPAC1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline
SMILESCC(C)c1cc(/C=C/c2ccc(N3c4ccccc4C=CC3(C)C)c3ccccc23)ccc1C1C=CC(N2C3=C(C=CC2(C)C)CCC=C3)=CC1C
InChIInChI=1S/C50H52N2/c1-34(2)45-33-36(21-25-43(45)41-26-24-40(32-35(41)3)51-46-18-12-8-14-38(46)28-30-49(51,4)5)20-22-37-23-27-48(44-17-11-10-16-42(37)44)52-47-19-13-9-15-39(47)29-31-50(52,6)7/h9-13,15-35,41H,8,14H2,1-7H3/b22-20+
InChIKeyBMNMRFOTNKCXQE-LSDHQDQOSA-N
MW680.98 g/mol
LogP13.51
Rot. Bonds6

About 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline

1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline (PubChem CID 89071535) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline
PubChem CID89071535
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline
SMILESCC(C)c1cc(/C=C/c2ccc(N3c4ccccc4C=CC3(C)C)c3ccccc23)ccc1C1C=CC(N2C3=C(C=CC2(C)C)CCC=C3)=CC1C
InChIInChI=1S/C50H52N2/c1-34(2)45-33-36(21-25-43(45)41-26-24-40(32-35(41)3)51-46-18-12-8-14-38(46)28-30-49(51,4)5)20-22-37-23-27-48(44-17-11-10-16-42(37)44)52-47-19-13-9-15-39(47)29-31-50(52,6)7/h9-13,15-35,41H,8,14H2,1-7H3/b22-20+
InChIKeyBMNMRFOTNKCXQE-LSDHQDQOSA-N
XLogP13.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline?
The IUPAC name of 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline (CID 89071535) is 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline.
What is the SMILES notation for 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline?
The canonical SMILES for 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline is CC(C)c1cc(/C=C/c2ccc(N3c4ccccc4C=CC3(C)C)c3ccccc23)ccc1C1C=CC(N2C3=C(C=CC2(C)C)CCC=C3)=CC1C.
What is the InChIKey of 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline?
The InChIKey is BMNMRFOTNKCXQE-LSDHQDQOSA-N. The full InChI is InChI=1S/C50H52N2/c1-34(2)45-33-36(21-25-43(45)41-26-24-40(32-35(41)3)51-46-18-12-8-14-38(46)28-30-49(51,4)5)20-22-37-23-27-48(44-17-11-10-16-42(37)44)52-47-19-13-9-15-39(47)29-31-50(52,6)7/h9-13,15-35,41H,8,14H2,1-7H3/b22-20+.
What are the key properties of 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline?
1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline has a molecular weight of 680.98 g/mol, XLogP of 13.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-[4-(2,2-dimethyl-5,6-dihydroquinolin-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-ylphenyl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline is sourced from PubChem (CID 89071535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).