heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene

C30H18 — CID 21088016

IUPACheptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
SMILESc1ccc2c(c1)ccc1cc3ccc4c(ccc5c6ccccc6ccc54)c3cc12
InChIInChI=1S/C30H18/c1-3-7-23-20(6-1)11-13-26-25(23)15-16-28-27(26)14-12-22-17-21-10-9-19-5-2-4-8-24(19)29(21)18-30(22)28/h1-18H
InChIKeyLBCJGYRMDGESHU-UHFFFAOYSA-N
MW378.47 g/mol
LogP8.61
Rot. Bonds

About heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene

heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene (PubChem CID 21088016) has the molecular formula C30H18 and a molecular weight of 378.47 g/mol. Its IUPAC name is heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene.

Molecular Properties

Compound Nameheptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
PubChem CID21088016
Molecular FormulaC30H18
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Nameheptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
SMILESc1ccc2c(c1)ccc1cc3ccc4c(ccc5c6ccccc6ccc54)c3cc12
InChIInChI=1S/C30H18/c1-3-7-23-20(6-1)11-13-26-25(23)15-16-28-27(26)14-12-22-17-21-10-9-19-5-2-4-8-24(19)29(21)18-30(22)28/h1-18H
InChIKeyLBCJGYRMDGESHU-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 58.61
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[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene with MolForge

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Related Compounds

pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
benzo[a]anthracene;hydrobromide
CID 159787028
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
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CID 157379031
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CID 86021739

Frequently Asked Questions

What is the IUPAC name of heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene?
The IUPAC name of heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene (CID 21088016) is heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene.
What is the SMILES notation for heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene?
The canonical SMILES for heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene is c1ccc2c(c1)ccc1cc3ccc4c(ccc5c6ccccc6ccc54)c3cc12.
What is the InChIKey of heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene?
The InChIKey is LBCJGYRMDGESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18/c1-3-7-23-20(6-1)11-13-26-25(23)15-16-28-27(26)14-12-22-17-21-10-9-19-5-2-4-8-24(19)29(21)18-30(22)28/h1-18H.
What are the key properties of heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene?
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene has a molecular weight of 378.47 g/mol, XLogP of 8.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 21088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).