tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one

C60H32O4 — CID 139077179

IUPACtetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
SMILESO=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32
InChIInChI=1S/4C15H8O/c4*16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h4*1-8H
InChIKeyOTCLSXBPYVNRJQ-UHFFFAOYSA-N
MW816.91 g/mol
LogP13.53
Rot. Bonds

About tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one

tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one (PubChem CID 139077179) has the molecular formula C60H32O4 and a molecular weight of 816.91 g/mol. Its IUPAC name is tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one.

Molecular Properties

Compound Nametetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
PubChem CID139077179
Molecular FormulaC60H32O4
Molecular Weight816.91 g/mol
Exact Mass816.23
IUPAC Nametetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
SMILESO=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32
InChIInChI=1S/4C15H8O/c4*16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h4*1-8H
InChIKeyOTCLSXBPYVNRJQ-UHFFFAOYSA-N
XLogP13.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.91
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one
CID 2824941
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
hexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),8,10,15,17,19(23),20-undecaene-12,14-dione
CID 11121132
benzo[e]pyrene
CID 9128
octacyclo[13.13.0.02,7.03,27.09,14.013,17.016,21.023,28]octacosa-1(15),2,4,6,9,11,13,16,18,20,23,25,27-tridecaene-8,22-dione
CID 146168507
4,5-dihydroxypyrene-1,2-dione
CID 137225199
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
heptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene-4,19-dione
CID 137432792
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
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
phenanthrene;pyrene;triphenylene
CID 162115949
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516

Frequently Asked Questions

What is the IUPAC name of tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one?
The IUPAC name of tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one (CID 139077179) is tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one.
What is the SMILES notation for tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one?
The canonical SMILES for tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one is O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.O=c1c2cccc3ccc4cccc1c4c32.
What is the InChIKey of tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one?
The InChIKey is OTCLSXBPYVNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H8O/c4*16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h4*1-8H.
What are the key properties of tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one?
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one has a molecular weight of 816.91 g/mol, XLogP of 13.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one is sourced from PubChem (CID 139077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).