29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one

C28H17NO — CID 71813593

IUPAC29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one
SMILESO=C1c2ccccc2-c2c1ccc1c2-c2nc3ccc4ccccc4c3cc2CC1
InChIInChI=1S/C28H17NO/c30-28-21-8-4-3-7-20(21)26-22(28)13-11-17-9-10-18-15-23-19-6-2-1-5-16(19)12-14-24(23)29-27(18)25(17)26/h1-8,11-15H,9-10H2
InChIKeyXCZXJMLYRVITES-UHFFFAOYSA-N
MW383.45 g/mol
LogP6.36
Rot. Bonds

About 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one

29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one (PubChem CID 71813593) has the molecular formula C28H17NO and a molecular weight of 383.45 g/mol. Its IUPAC name is 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one.

Molecular Properties

Compound Name29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one
PubChem CID71813593
Molecular FormulaC28H17NO
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one
SMILESO=C1c2ccccc2-c2c1ccc1c2-c2nc3ccc4ccccc4c3cc2CC1
InChIInChI=1S/C28H17NO/c30-28-21-8-4-3-7-20(21)26-22(28)13-11-17-9-10-18-15-23-19-6-2-1-5-16(19)12-14-24(23)29-27(18)25(17)26/h1-8,11-15H,9-10H2
InChIKeyXCZXJMLYRVITES-UHFFFAOYSA-N
XLogP6.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one with MolForge

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Related Compounds

29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one
CID 71813594
benzo[c]fluoren-7-one
CID 22413
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
benzo[a]tetracene-8,13-dione
CID 628034
2-phenanthren-1-ylfluoren-9-one
CID 90732038
benzo[b]fluorene-11-thione;benzo[c]fluoren-7-one
CID 159467800
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
1,2-dihydrocyclobuta[a]anthracene-5,10-dione
CID 23511070
5-phenylbenzo[b]fluoren-11-one
CID 10494864
11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one
CID 2253905
heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
CID 102495054
5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 88556830

Frequently Asked Questions

What is the IUPAC name of 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one?
The IUPAC name of 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one (CID 71813593) is 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one.
What is the SMILES notation for 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one?
The canonical SMILES for 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one is O=C1c2ccccc2-c2c1ccc1c2-c2nc3ccc4ccccc4c3cc2CC1.
What is the InChIKey of 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one?
The InChIKey is XCZXJMLYRVITES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO/c30-28-21-8-4-3-7-20(21)26-22(28)13-11-17-9-10-18-15-23-19-6-2-1-5-16(19)12-14-24(23)29-27(18)25(17)26/h1-8,11-15H,9-10H2.
What are the key properties of 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one?
29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one has a molecular weight of 383.45 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one is sourced from PubChem (CID 71813593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).