2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene

C53H46 — CID 144670760

IUPAC2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene
SMILESC/C=C\C(C)=C(/C)c1cccc(-c2ccc3c4ccc(-c5ccc(C6CC6)c6c(-c7ccccc7)cccc56)cc4c4ccccc4c3c2)c1CCC
InChIInChI=1S/C53H46/c1-5-14-34(3)35(4)40-20-12-21-41(45(40)15-6-2)38-26-28-48-49-29-27-39(33-52(49)47-19-11-10-18-46(47)51(48)32-38)42-30-31-44(37-24-25-37)53-43(22-13-23-50(42)53)36-16-8-7-9-17-36/h5,7-14,16-23,26-33,37H,6,15,24-25H2,1-4H3/b14-5-,35-34+
InChIKeyTWYNDUVBCIYBHY-VHHHYZGISA-N
MW682.95 g/mol
LogP15.50
Rot. Bonds8

About 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene

2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene (PubChem CID 144670760) has the molecular formula C53H46 and a molecular weight of 682.95 g/mol. Its IUPAC name is 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene.

Molecular Properties

Compound Name2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene
PubChem CID144670760
Molecular FormulaC53H46
Molecular Weight682.95 g/mol
Exact Mass682.36
IUPAC Name2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene
SMILESC/C=C\C(C)=C(/C)c1cccc(-c2ccc3c4ccc(-c5ccc(C6CC6)c6c(-c7ccccc7)cccc56)cc4c4ccccc4c3c2)c1CCC
InChIInChI=1S/C53H46/c1-5-14-34(3)35(4)40-20-12-21-41(45(40)15-6-2)38-26-28-48-49-29-27-39(33-52(49)47-19-11-10-18-46(47)51(48)32-38)42-30-31-44(37-24-25-37)53-43(22-13-23-50(42)53)36-16-8-7-9-17-36/h5,7-14,16-23,26-33,37H,6,15,24-25H2,1-4H3/b14-5-,35-34+
InChIKeyTWYNDUVBCIYBHY-VHHHYZGISA-N
XLogP15.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471
ethane;methane;methylcyclopropane;1-(3-naphthalen-2-ylphenyl)-8-(4-naphthalen-1-ylphenyl)pyrene;propane
CID 143291513
2-phenyl-19-(8-phenylnaphthalen-2-yl)hexacyclo[11.9.1.114,18.03,8.09,23.022,24]tetracosa-1,3,5,7,9(23),10,12,14(24),15,17,19,21-dodecaene
CID 59642436
4-ethyl-6-naphthalen-1-yl-1-phenylnaphthalene
CID 161426162
1,5-dimethyl-2,4-bis[3-(4-phenylphenyl)-2-propylphenyl]benzene
CID 143905963
7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
CID 139812806
7,16,23-triphenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 123235344
2-(2-phenylphenyl)-1-propylnaphthalene
CID 173154100
4-(10-naphthalen-1-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308329
1-phenyl-2-propoxy-3,4-bis(4-propylcyclohexyl)benzene
CID 56626667
10-(4-naphthalen-1-ylphenyl)-9-phenyl-2-(8-phenylnaphthalen-1-yl)anthracene
CID 123378764

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene?
The IUPAC name of 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene (CID 144670760) is 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene.
What is the SMILES notation for 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene?
The canonical SMILES for 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene is C/C=C\C(C)=C(/C)c1cccc(-c2ccc3c4ccc(-c5ccc(C6CC6)c6c(-c7ccccc7)cccc56)cc4c4ccccc4c3c2)c1CCC.
What is the InChIKey of 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene?
The InChIKey is TWYNDUVBCIYBHY-VHHHYZGISA-N. The full InChI is InChI=1S/C53H46/c1-5-14-34(3)35(4)40-20-12-21-41(45(40)15-6-2)38-26-28-48-49-29-27-39(33-52(49)47-19-11-10-18-46(47)51(48)32-38)42-30-31-44(37-24-25-37)53-43(22-13-23-50(42)53)36-16-8-7-9-17-36/h5,7-14,16-23,26-33,37H,6,15,24-25H2,1-4H3/b14-5-,35-34+.
What are the key properties of 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene?
2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene has a molecular weight of 682.95 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-5-phenylnaphthalen-1-yl)-7-[3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-2-propylphenyl]triphenylene is sourced from PubChem (CID 144670760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).