7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane

C41H49N — CID 143190500

IUPAC7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane
SMILESC=C/C=C\c1ccc2ccc(-c3ccc(C(=C)/C=C\C4=C(C)c5ccccc5CC4)cc3)nc2c1C.CC.CC.CC
InChIInChI=1S/C35H31N.3C2H6/c1-5-6-9-28-17-21-32-22-23-34(36-35(32)26(28)4)31-19-14-27(15-20-31)24(2)12-13-29-16-18-30-10-7-8-11-33(30)25(29)3;3*1-2/h5-15,17,19-23H,1-2,16,18H2,3-4H3;3*1-2H3/b9-6-,13-12-;;;
InChIKeyQEMLSTADTXYESM-ZFIDPUOSSA-N
MW555.85 g/mol
LogP12.48
Rot. Bonds6

About 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane

7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane (PubChem CID 143190500) has the molecular formula C41H49N and a molecular weight of 555.85 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane
PubChem CID143190500
Molecular FormulaC41H49N
Molecular Weight555.85 g/mol
Exact Mass555.39
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane
SMILESC=C/C=C\c1ccc2ccc(-c3ccc(C(=C)/C=C\C4=C(C)c5ccccc5CC4)cc3)nc2c1C.CC.CC.CC
InChIInChI=1S/C35H31N.3C2H6/c1-5-6-9-28-17-21-32-22-23-34(36-35(32)26(28)4)31-19-14-27(15-20-31)24(2)12-13-29-16-18-30-10-7-8-11-33(30)25(29)3;3*1-2/h5-15,17,19-23H,1-2,16,18H2,3-4H3;3*1-2H3/b9-6-,13-12-;;;
InChIKeyQEMLSTADTXYESM-ZFIDPUOSSA-N
XLogP12.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane (CID 143190500) is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane is C=C/C=C\c1ccc2ccc(-c3ccc(C(=C)/C=C\C4=C(C)c5ccccc5CC4)cc3)nc2c1C.CC.CC.CC.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane?
The InChIKey is QEMLSTADTXYESM-ZFIDPUOSSA-N. The full InChI is InChI=1S/C35H31N.3C2H6/c1-5-6-9-28-17-21-32-22-23-34(36-35(32)26(28)4)31-19-14-27(15-20-31)24(2)12-13-29-16-18-30-10-7-8-11-33(30)25(29)3;3*1-2/h5-15,17,19-23H,1-2,16,18H2,3-4H3;3*1-2H3/b9-6-,13-12-;;;.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane?
7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane has a molecular weight of 555.85 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-[(3Z)-4-(1-methyl-3,4-dihydronaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]quinoline;ethane is sourced from PubChem (CID 143190500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).