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

C28H15NO — CID 71813594

IUPAC29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one
SMILESO=C1c2ccccc2-c2c1ccc1ccc3cc4c(ccc5ccccc54)nc3c21
InChIInChI=1S/C28H15NO/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/h1-15H
InChIKeyQGTCCUSGBVEHDQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP6.91
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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one

29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one (PubChem CID 71813594) has the molecular formula C28H15NO and a molecular weight of 381.43 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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one
PubChem CID71813594
Molecular FormulaC28H15NO
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one
SMILESO=C1c2ccccc2-c2c1ccc1ccc3cc4c(ccc5ccccc54)nc3c21
InChIInChI=1S/C28H15NO/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/h1-15H
InChIKeyQGTCCUSGBVEHDQ-UHFFFAOYSA-N
XLogP6.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-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),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one
CID 71813593
benzo[c]fluoren-7-one
CID 22413
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
benzo[b]fluorene-11-thione;benzo[c]fluoren-7-one
CID 159467800
benzo[a]tetracene-8,13-dione
CID 628034
1-phenylbenzo[b]phenalen-7-one
CID 12547034
2-phenanthren-1-ylfluoren-9-one
CID 90732038
10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one
CID 23265590
8,10-diethylbenzo[a]acridine
CID 625263
benzo[j]aceanthrylene-1,2-dione
CID 13450607
1-(4-fluoranthen-1-ylnaphthalen-1-yl)fluoranthene
CID 139892613
undecacyclo[30.16.0.02,7.08,25.09,22.012,21.013,18.026,31.033,46.036,45.037,42]octatetraconta-1(32),2,4,6,8(25),9(22),10,12(21),13,15,17,19,23,26,28,30,33(46),34,36(45),37,39,41,43,47-tetracosaene
CID 140861554

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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one (CID 71813594) is 29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one is O=C1c2ccccc2-c2c1ccc1ccc3cc4c(ccc5ccccc54)nc3c21.
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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one?
The InChIKey is QGTCCUSGBVEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO/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/h1-15H.
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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one?
29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one has a molecular weight of 381.43 g/mol, XLogP of 6.91, 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),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one is sourced from PubChem (CID 71813594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).