3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene

C28H17N — CID 175582575

IUPAC3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccc4ccccc4c3[nH]c21
InChIInChI=1S/C28H17N/c1-3-7-19-17(5-1)9-11-22-21(19)13-15-24-23(22)14-16-26-25-12-10-18-6-2-4-8-20(18)27(25)29-28(24)26/h1-16,29H
InChIKeyKLVROKRBUXUARM-UHFFFAOYSA-N
MW367.45 g/mol
LogP7.93
Rot. Bonds

About 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene

3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene (PubChem CID 175582575) has the molecular formula C28H17N and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene.

Molecular Properties

Compound Name3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
PubChem CID175582575
Molecular FormulaC28H17N
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccc4ccccc4c3[nH]c21
InChIInChI=1S/C28H17N/c1-3-7-19-17(5-1)9-11-22-21(19)13-15-24-23(22)14-16-26-25-12-10-18-6-2-4-8-20(18)27(25)29-28(24)26/h1-16,29H
InChIKeyKLVROKRBUXUARM-UHFFFAOYSA-N
XLogP7.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene?
The IUPAC name of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene (CID 175582575) is 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene.
What is the SMILES notation for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene?
The canonical SMILES for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene is c1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccc4ccccc4c3[nH]c21.
What is the InChIKey of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene?
The InChIKey is KLVROKRBUXUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N/c1-3-7-19-17(5-1)9-11-22-21(19)13-15-24-23(22)14-16-26-25-12-10-18-6-2-4-8-20(18)27(25)29-28(24)26/h1-16,29H.
What are the key properties of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene?
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene has a molecular weight of 367.45 g/mol, XLogP of 7.93, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene is sourced from PubChem (CID 175582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).