11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one

C28H16O — CID 10761532

IUPAC11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one
SMILESO=c1c2cccc3ccc4c(-c5ccccc5)c5c(c1c4c32)Cc1ccccc1-5
InChIInChI=1S/C28H16O/c29-28-21-12-6-10-17-13-14-20-23(16-7-2-1-3-8-16)25-19-11-5-4-9-18(19)15-22(25)27(28)26(20)24(17)21/h1-14H,15H2
InChIKeyKHVQJWPLGMAWQT-UHFFFAOYSA-N
MW368.44 g/mol
LogP6.62
Rot. Bonds1

About 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one

11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one (PubChem CID 10761532) has the molecular formula C28H16O and a molecular weight of 368.44 g/mol. Its IUPAC name is 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one.

Molecular Properties

Compound Name11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one
PubChem CID10761532
Molecular FormulaC28H16O
Molecular Weight368.44 g/mol
Exact Mass368.12
IUPAC Name11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one
SMILESO=c1c2cccc3ccc4c(-c5ccccc5)c5c(c1c4c32)Cc1ccccc1-5
InChIInChI=1S/C28H16O/c29-28-21-12-6-10-17-13-14-20-23(16-7-2-1-3-8-16)25-19-11-5-4-9-18(19)15-22(25)27(28)26(20)24(17)21/h1-14H,15H2
InChIKeyKHVQJWPLGMAWQT-UHFFFAOYSA-N
XLogP6.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one with MolForge

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Related Compounds

3-phenylpyrene-1,2-dione
CID 141048600
5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]
CID 10647384
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
CID 86174446
decacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosaene;decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene;heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;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;octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
CID 159238054
1-(9H-fluoren-1-yl)-2,3,4-triphenyl-9H-fluorene
CID 150664526
12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 170360196
3-naphthalen-1-yl-2-phenyl-9H-fluoren-1-amine
CID 175536333
1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166866292
N-(9H-fluoren-1-yl)-N-(4-phenylphenyl)chrysen-1-amine
CID 174308486
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
14-oxapentacyclo[7.6.0.02,7.010,12.013,15]pentadeca-1(15),2,4,6,9,12-hexaen-11-one
CID 146015026
8-methyl-7,12-diphenylbenzo[k]fluoranthene
CID 154225816

Frequently Asked Questions

What is the IUPAC name of 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one?
The IUPAC name of 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one (CID 10761532) is 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one.
What is the SMILES notation for 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one?
The canonical SMILES for 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one is O=c1c2cccc3ccc4c(-c5ccccc5)c5c(c1c4c32)Cc1ccccc1-5.
What is the InChIKey of 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one?
The InChIKey is KHVQJWPLGMAWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O/c29-28-21-12-6-10-17-13-14-20-23(16-7-2-1-3-8-16)25-19-11-5-4-9-18(19)15-22(25)27(28)26(20)24(17)21/h1-14H,15H2.
What are the key properties of 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one?
11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one has a molecular weight of 368.44 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one is sourced from PubChem (CID 10761532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).