6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione

C30H16O2 — CID 123332779

IUPAC6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione
SMILESC=CC1=C(C=C)C(=O)c2cc3c(cc2C1=O)-c1ccc2ccc4cccc5cc-3c1c2c45
InChIInChI=1S/C30H16O2/c1-3-18-19(4-2)30(32)25-14-22-21(13-24(25)29(18)31)20-11-10-16-9-8-15-6-5-7-17-12-23(22)28(20)27(16)26(15)17/h3-14H,1-2H2
InChIKeyZWHVLMKKANPGGF-UHFFFAOYSA-N
MW408.46 g/mol
LogP7.28
Rot. Bonds2

About 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione

6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione (PubChem CID 123332779) has the molecular formula C30H16O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione.

Molecular Properties

Compound Name6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione
PubChem CID123332779
Molecular FormulaC30H16O2
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione
SMILESC=CC1=C(C=C)C(=O)c2cc3c(cc2C1=O)-c1ccc2ccc4cccc5cc-3c1c2c45
InChIInChI=1S/C30H16O2/c1-3-18-19(4-2)30(32)25-14-22-21(13-24(25)29(18)31)20-11-10-16-9-8-15-6-5-7-17-12-23(22)28(20)27(16)26(15)17/h3-14H,1-2H2
InChIKeyZWHVLMKKANPGGF-UHFFFAOYSA-N
XLogP7.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione with MolForge

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Related Compounds

undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
12-phenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene
CID 123802198
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
benzo[a]pyrene;benzo[k]fluoranthene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 172768379
19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123237513
2-(2-ethenylphenyl)pyrene
CID 22250688
14-phenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene
CID 123540206
decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(35),32-octadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5,7,9,11,13,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene;undecacyclo[25.11.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,39.032,37]tetraconta-1(38),2(26),3,5,7(40),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(39),32,34,36-icosaene
CID 161200704
1-pyren-4-ylpyrene
CID 71343129
pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaen-5-ol
CID 10490347
17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
CID 129177715

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione?
The IUPAC name of 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione (CID 123332779) is 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione.
What is the SMILES notation for 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione?
The canonical SMILES for 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione is C=CC1=C(C=C)C(=O)c2cc3c(cc2C1=O)-c1ccc2ccc4cccc5cc-3c1c2c45.
What is the InChIKey of 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione?
The InChIKey is ZWHVLMKKANPGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16O2/c1-3-18-19(4-2)30(32)25-14-22-21(13-24(25)29(18)31)20-11-10-16-9-8-15-6-5-7-17-12-23(22)28(20)27(16)26(15)17/h3-14H,1-2H2.
What are the key properties of 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione?
6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione has a molecular weight of 408.46 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(ethenyl)heptacyclo[20.3.1.02,11.04,9.012,25.015,24.018,23]hexacosa-1(26),2,4(9),6,10,12(25),13,15(24),16,18(23),19,21-dodecaene-5,8-dione is sourced from PubChem (CID 123332779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).