heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene

C28H16 — CID 22222732

IUPACheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESc1ccc2c(c1)cc1c3cccc4cccc(c43)c3c4ccccc4cc2c13
InChIInChI=1S/C28H16/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1-16H
InChIKeyRPHPLYFQXFWMRH-UHFFFAOYSA-N
MW352.44 g/mol
LogP8.04
Rot. Bonds

About heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene

heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene (PubChem CID 22222732) has the molecular formula C28H16 and a molecular weight of 352.44 g/mol. Its IUPAC name is heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene.

Molecular Properties

Compound Nameheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
PubChem CID22222732
Molecular FormulaC28H16
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Nameheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESc1ccc2c(c1)cc1c3cccc4cccc(c43)c3c4ccccc4cc2c13
InChIInChI=1S/C28H16/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1-16H
InChIKeyRPHPLYFQXFWMRH-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene with MolForge

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Related Compounds

nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
pentaphene;perylene
CID 159419403
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292

Frequently Asked Questions

What is the IUPAC name of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene?
The IUPAC name of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene (CID 22222732) is heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene.
What is the SMILES notation for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene?
The canonical SMILES for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene is c1ccc2c(c1)cc1c3cccc4cccc(c43)c3c4ccccc4cc2c13.
What is the InChIKey of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene?
The InChIKey is RPHPLYFQXFWMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16/c1-3-11-20-18(7-1)15-25-22-13-5-9-17-10-6-14-23(26(17)22)27-21-12-4-2-8-19(21)16-24(20)28(25)27/h1-16H.
What are the key properties of heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene?
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene has a molecular weight of 352.44 g/mol, XLogP of 8.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene is sourced from PubChem (CID 22222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).