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

C28H16 — CID 15820922

IUPACheptacyclo[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
SMILESc1ccc2c(c1)cc1c3c4ccccc4ccc3c3cccc4ccc2c1c43
InChIInChI=1S/C28H16/c1-4-10-21-17(6-1)12-14-24-22-11-5-8-18-13-15-23-20-9-3-2-7-19(20)16-25(27(21)24)28(23)26(18)22/h1-16H
InChIKeyXPTDLICQJSFQHQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP8.04
Rot. Bonds

About 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

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 (PubChem CID 15820922) has the molecular formula C28H16 and a molecular weight of 352.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptacyclo[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
PubChem CID15820922
Molecular FormulaC28H16
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Nameheptacyclo[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
SMILESc1ccc2c(c1)cc1c3c4ccccc4ccc3c3cccc4ccc2c1c43
InChIInChI=1S/C28H16/c1-4-10-21-17(6-1)12-14-24-22-11-5-8-18-13-15-23-20-9-3-2-7-19(20)16-25(27(21)24)28(23)26(18)22/h1-16H
InChIKeyXPTDLICQJSFQHQ-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[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 with MolForge

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Related Compounds

heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
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
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
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
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
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
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)cc1c3c4ccccc4ccc3c3cccc4ccc2c1c43.
What is the InChIKey of 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?
The InChIKey is XPTDLICQJSFQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16/c1-4-10-21-17(6-1)12-14-24-22-11-5-8-18-13-15-23-20-9-3-2-7-19(20)16-25(27(21)24)28(23)26(18)22/h1-16H.
What are the key properties of 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?
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 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[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 is sourced from PubChem (CID 15820922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).