4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one

C26H17NO — CID 101264446

IUPAC4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NC23c4ccccc4C(c4ccccc42)c2ccccc23)C=C1
InChIInChI=1S/C26H17NO/c28-18-15-13-17(14-16-18)27-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H
InChIKeyAZZGSHKGRSKRFF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.92
Rot. Bonds1

About 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one

4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one (PubChem CID 101264446) has the molecular formula C26H17NO and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one
PubChem CID101264446
Molecular FormulaC26H17NO
Molecular Weight359.43 g/mol
Exact Mass359.13
IUPAC Name4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NC23c4ccccc4C(c4ccccc42)c2ccccc23)C=C1
InChIInChI=1S/C26H17NO/c28-18-15-13-17(14-16-18)27-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H
InChIKeyAZZGSHKGRSKRFF-UHFFFAOYSA-N
XLogP4.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid
CID 10522832
dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane
CID 101340576
16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium
CID 134883429
11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one
CID 101376199
1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylselanylsulfanylselanyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 12022631
nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
heptadecacyclo[22.14.6.65,20.69,16.628,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50.051,56.057,62]dohexaconta-2(23),4(21),6(19),8(17),10,12,14,25(38),27(36),29,31,33,39,41,43,45,47,49,51,53,55,57,59,61-tetracosaene-3,7,18,22,26,37-hexone
CID 72809601
16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 90254178
1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15317954
cyclohexa-2,5-diene-1,4-dione;triazine
CID 160652744
5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde
CID 134942615
CID 6396046
CID 6396046

Frequently Asked Questions

What is the IUPAC name of 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one (CID 101264446) is 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one is O=C1C=CC(=NC23c4ccccc4C(c4ccccc42)c2ccccc23)C=C1.
What is the InChIKey of 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one?
The InChIKey is AZZGSHKGRSKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO/c28-18-15-13-17(14-16-18)27-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H.
What are the key properties of 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one?
4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101264446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).