(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene

C60H50 — CID 165401459

IUPAC(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene
SMILESC=C(/C=C\C=C/C)C/C(C)=C/C.C=C/C=C\C(=C)C=C.c1cc2ccc3cc4c(c5ccc(c1)c2c35)Cc1cc2c(cc1-4)Cc1cc3ccc4cccc5ccc(c1-2)c3c45
InChIInChI=1S/C40H22.C12H18.C8H10/c1-3-21-8-10-26-17-35-32-18-27-16-29-15-25-9-7-22-4-2-6-24-12-14-31(40(25)37(22)24)38(29)33(27)19-28(32)20-34(35)30-13-11-23(5-1)36(21)39(26)30;1-5-7-8-9-12(4)10-11(3)6-2;1-4-6-7-8(3)5-2/h1-15,17-19H,16,20H2;5-9H,4,10H2,1-3H3;4-7H,1-3H2/b;7-5-,9-8-,11-6+;7-6-
InChIKeyPBFFOUUWKDWNTJ-OAQUPAPKSA-N
MW771.06 g/mol
LogP17.13
Rot. Bonds7

About (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene

(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene (PubChem CID 165401459) has the molecular formula C60H50 and a molecular weight of 771.06 g/mol. Its IUPAC name is (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene.

Molecular Properties

Compound Name(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene
PubChem CID165401459
Molecular FormulaC60H50
Molecular Weight771.06 g/mol
Exact Mass770.39
IUPAC Name(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene
SMILESC=C(/C=C\C=C/C)C/C(C)=C/C.C=C/C=C\C(=C)C=C.c1cc2ccc3cc4c(c5ccc(c1)c2c35)Cc1cc2c(cc1-4)Cc1cc3ccc4cccc5ccc(c1-2)c3c45
InChIInChI=1S/C40H22.C12H18.C8H10/c1-3-21-8-10-26-17-35-32-18-27-16-29-15-25-9-7-22-4-2-6-24-12-14-31(40(25)37(22)24)38(29)33(27)19-28(32)20-34(35)30-13-11-23(5-1)36(21)39(26)30;1-5-7-8-9-12(4)10-11(3)6-2;1-4-6-7-8(3)5-2/h1-15,17-19H,16,20H2;5-9H,4,10H2,1-3H3;4-7H,1-3H2/b;7-5-,9-8-,11-6+;7-6-
InChIKeyPBFFOUUWKDWNTJ-OAQUPAPKSA-N
XLogP17.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene with MolForge

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Related Compounds

undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 123971114
decacyclo[28.6.2.02,25.04,24.05,17.07,16.09,14.018,23.027,37.034,38]octatriaconta-1(37),2(25),4(24),5(17),7,9,11,13,15,18,20,22,26,28,30(38),31,33,35-octadecaene;decacyclo[28.6.2.02,25.04,24.05,17.07,16.010,15.018,23.027,37.034,38]octatriaconta-1(37),2(25),4(24),5(17),7(16),8,10,12,14,18,20,22,26,28,30(38),31,33,35-octadecaene;nonacyclo[24.6.2.02,21.04,20.06,18.07,16.09,14.023,33.030,34]tetratriaconta-1(33),2(21),4(20),5,7,9,11,13,15,18,22,24,26(34),27,29,31-hexadecaene;undecacyclo[28.6.2.28,11.02,25.03,23.06,22.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3(23),4,6(22),7(20),8,10(15),11,13,16,18,26,28,30(38),31,33,35,39-nonadecaene;undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene;undecacyclo[28.6.2.29,12.02,25.04,24.06,22.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),4,6(22),7(20),8,10(19),11,13,15,17,23,26,28,30(38),31,33,35,39-nonadecaene
CID 161069836
decacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3,5(21),7(20),8,10,12,14,16,18,22,26,28,30(38),31,33,35-octadecaene;(2Z,5Z)-4-methylidenehepta-2,5-diene;(4E)-1-[(Z)-prop-1-enyl]-4-(2,3,4-trimethylidenehex-5-enylidene)cyclopentene
CID 165401559
4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161561
(17E,18Z)-18-ethylidene-17-prop-2-enylidenehexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),19,23-decaene
CID 144663172
N-[3-(19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-10-yl)phenyl]-N-phenylnaphthalen-2-amine;(2Z,4E)-hexa-2,4-diene;(3Z,5E)-5-methylhepta-1,3,5-triene
CID 142324648
undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.028,40.029,38.030,35]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,28(40),29(38),30,32,34,36-nonadecaene
CID 159117646
bis(7,8,9-trimethyl-11H-benzo[a]fluorene);1,2,3-trimethyl-11H-benzo[b]fluorene;2,3,4-trimethyl-11H-benzo[b]fluorene;8,9,10-trimethyl-7H-benzo[c]fluorene;9,10,11-trimethyl-7H-benzo[c]fluorene
CID 163500234
penta-1,3-diene;perylene
CID 173142430
ethane;(1Z,2Z)-1-ethylidene-2-[(2Z,4E,9Z)-5-methyl-8-methylidenedodeca-2,4,9,11-tetraen-6-ylidene]-5,6-diphenylacenaphthylene
CID 143743058
4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
CID 123399272
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
CID 144806168

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene?
The IUPAC name of (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene (CID 165401459) is (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene.
What is the SMILES notation for (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene?
The canonical SMILES for (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene is C=C(/C=C\C=C/C)C/C(C)=C/C.C=C/C=C\C(=C)C=C.c1cc2ccc3cc4c(c5ccc(c1)c2c35)Cc1cc2c(cc1-4)Cc1cc3ccc4cccc5ccc(c1-2)c3c45.
What is the InChIKey of (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene?
The InChIKey is PBFFOUUWKDWNTJ-OAQUPAPKSA-N. The full InChI is InChI=1S/C40H22.C12H18.C8H10/c1-3-21-8-10-26-17-35-32-18-27-16-29-15-25-9-7-22-4-2-6-24-12-14-31(40(25)37(22)24)38(29)33(27)19-28(32)20-34(35)30-13-11-23(5-1)36(21)39(26)30;1-5-7-8-9-12(4)10-11(3)6-2;1-4-6-7-8(3)5-2/h1-15,17-19H,16,20H2;5-9H,4,10H2,1-3H3;4-7H,1-3H2/b;7-5-,9-8-,11-6+;7-6-.
What are the key properties of (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene?
(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene has a molecular weight of 771.06 g/mol, XLogP of 17.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene is sourced from PubChem (CID 165401459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).