5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene

C77H86 — CID 144614399

IUPAC5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene
SMILESC#C/C(C)=C(/C=C\C)c1ccc(C(C)C(C)c2ccc3c(c2)C(C)(C)c2cc(Cc4ccc(C5=C(C)CCC(C)C=C5)c(C)c4)c4ccccc4c2-3)cc1C.CCC.Cc1cccc2ccccc12.Cc1ccccc1C
InChIInChI=1S/C55H58.C11H10.C8H10.C3H8/c1-12-16-45(35(4)13-2)48-27-23-42(30-38(48)7)39(8)40(9)43-24-28-51-52(32-43)55(10,11)53-33-44(49-17-14-15-18-50(49)54(51)53)31-41-22-26-47(37(6)29-41)46-25-20-34(3)19-21-36(46)5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-4-6-8(7)2;1-3-2/h2,12,14-18,20,22-30,32-34,39-40H,19,21,31H2,1,3-11H3;2-8H,1H3;3-6H,1-2H3;3H2,1-2H3/b16-12-,45-35-;;;
InChIKeyBMQFSPRXMGSCSW-KZBQHFJBSA-N
MW1011.53 g/mol
LogP21.87
Rot. Bonds8

About 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene

5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene (PubChem CID 144614399) has the molecular formula C77H86 and a molecular weight of 1011.53 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene
PubChem CID144614399
Molecular FormulaC77H86
Molecular Weight1011.53 g/mol
Exact Mass1010.67
IUPAC Name5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene
SMILESC#C/C(C)=C(/C=C\C)c1ccc(C(C)C(C)c2ccc3c(c2)C(C)(C)c2cc(Cc4ccc(C5=C(C)CCC(C)C=C5)c(C)c4)c4ccccc4c2-3)cc1C.CCC.Cc1cccc2ccccc12.Cc1ccccc1C
InChIInChI=1S/C55H58.C11H10.C8H10.C3H8/c1-12-16-45(35(4)13-2)48-27-23-42(30-38(48)7)39(8)40(9)43-24-28-51-52(32-43)55(10,11)53-33-44(49-17-14-15-18-50(49)54(51)53)31-41-22-26-47(37(6)29-41)46-25-20-34(3)19-21-36(46)5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-4-6-8(7)2;1-3-2/h2,12,14-18,20,22-30,32-34,39-40H,19,21,31H2,1,3-11H3;2-8H,1H3;3-6H,1-2H3;3H2,1-2H3/b16-12-,45-35-;;;
InChIKeyBMQFSPRXMGSCSW-KZBQHFJBSA-N
XLogP21.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.53
LogP ≤ 521.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene with MolForge

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Related Compounds

7,7-dimethyl-9-[3-[3-methyl-4-[(2Z,4Z)-5-methylocta-2,4-dien-4-yl]phenyl]butan-2-yl]-5-(7,7,9-trimethylbenzo[c]fluoren-5-yl)benzo[c]fluorene
CID 144613482
ethane;5-[[4-(2-ethenyl-3-methylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[(3-methylphenyl)methyl]benzo[c]fluorene;2-methylnaphthalene;toluene
CID 144614426
5,7,7-trimethyl-9-[3-[6,7,8-trimethyl-5-[(Z)-prop-1-enyl]-7,8-dihydronaphthalen-2-yl]butan-2-yl]benzo[c]fluorene
CID 144613671
9-[1-[2-cyclopropyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]-1-phenylpropan-2-yl]-5,7,7-trimethyl-3,4-dihydrobenzo[c]fluorene
CID 144614091
2-[4-[7,7-dimethyl-9-(4-naphthalen-1-yl-3-phenylbutan-2-yl)benzo[c]fluoren-5-yl]-2-phenylbutyl]dibenzofuran
CID 144613856
5-[3-(9,10-dihydrophenanthren-2-yl)-3-phenylpropyl]-7,7-dimethyl-9-[4-(2-methyl-5-naphthalen-1-ylphenyl)-3-phenylbutan-2-yl]benzo[c]fluorene
CID 144614441
7,7-dimethyl-5-[(Z)-3-(9-methylidenefluoren-1-yl)-2-phenylprop-2-enyl]-9-(2-naphthalen-1-yl-2-phenylethyl)benzo[c]fluorene
CID 144614186
7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene
CID 144613528
16,16,30,30-tetramethyloctacyclo[15.15.0.02,15.05,14.07,12.019,31.020,29.021,26]dotriaconta-1(32),2(15),3,5,7,9,11,13,17,19(31),20(29),21,23,25,27-pentadecaene
CID 58261394
3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene
CID 144613576
12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene
CID 143551470
5-(3,5-dimethylphenyl)-7,7,9-trimethylbenzo[c]fluorene;ethane;2-methyl-1-(2-methylphenyl)-4-propan-2-ylbenzene;toluene
CID 144614242

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene?
The IUPAC name of 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene (CID 144614399) is 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene.
What is the SMILES notation for 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene?
The canonical SMILES for 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene is C#C/C(C)=C(/C=C\C)c1ccc(C(C)C(C)c2ccc3c(c2)C(C)(C)c2cc(Cc4ccc(C5=C(C)CCC(C)C=C5)c(C)c4)c4ccccc4c2-3)cc1C.CCC.Cc1cccc2ccccc12.Cc1ccccc1C.
What is the InChIKey of 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene?
The InChIKey is BMQFSPRXMGSCSW-KZBQHFJBSA-N. The full InChI is InChI=1S/C55H58.C11H10.C8H10.C3H8/c1-12-16-45(35(4)13-2)48-27-23-42(30-38(48)7)39(8)40(9)43-24-28-51-52(32-43)55(10,11)53-33-44(49-17-14-15-18-50(49)54(51)53)31-41-22-26-47(37(6)29-41)46-25-20-34(3)19-21-36(46)5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-4-6-8(7)2;1-3-2/h2,12,14-18,20,22-30,32-34,39-40H,19,21,31H2,1,3-11H3;2-8H,1H3;3-6H,1-2H3;3H2,1-2H3/b16-12-,45-35-;;;.
What are the key properties of 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene?
5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene has a molecular weight of 1011.53 g/mol, XLogP of 21.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylcyclohepta-1,6-dien-1-yl)-3-methylphenyl]methyl]-7,7-dimethyl-9-[3-[3-methyl-4-[(3Z,5Z)-3-methylhepta-3,5-dien-1-yn-4-yl]phenyl]butan-2-yl]benzo[c]fluorene;1-methylnaphthalene;propane;1,2-xylene is sourced from PubChem (CID 144614399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).