13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene

C27H15N — CID 176656067

IUPAC13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
SMILESc1ccc2cc3c(cc2c1)c1cccc2c4ccccc4c4ccnc3c4c21
InChIInChI=1S/C27H15N/c1-2-7-17-15-24-23(14-16(17)6-1)21-11-5-10-20-18-8-3-4-9-19(18)22-12-13-28-27(24)26(22)25(20)21/h1-15H
InChIKeyIBWJNWNKECPQSC-UHFFFAOYSA-N
MW353.42 g/mol
LogP7.44
Rot. Bonds

About 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene

13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene (PubChem CID 176656067) has the molecular formula C27H15N and a molecular weight of 353.42 g/mol. Its IUPAC name is 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene.

Molecular Properties

Compound Name13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
PubChem CID176656067
Molecular FormulaC27H15N
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
SMILESc1ccc2cc3c(cc2c1)c1cccc2c4ccccc4c4ccnc3c4c21
InChIInChI=1S/C27H15N/c1-2-7-17-15-24-23(14-16(17)6-1)21-11-5-10-20-18-8-3-4-9-19(18)22-12-13-28-27(24)26(22)25(20)21/h1-15H
InChIKeyIBWJNWNKECPQSC-UHFFFAOYSA-N
XLogP7.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene?
The IUPAC name of 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene (CID 176656067) is 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene.
What is the SMILES notation for 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene?
The canonical SMILES for 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene is c1ccc2cc3c(cc2c1)c1cccc2c4ccccc4c4ccnc3c4c21.
What is the InChIKey of 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene?
The InChIKey is IBWJNWNKECPQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N/c1-2-7-17-15-24-23(14-16(17)6-1)21-11-5-10-20-18-8-3-4-9-19(18)22-12-13-28-27(24)26(22)25(20)21/h1-15H.
What are the key properties of 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene?
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene has a molecular weight of 353.42 g/mol, XLogP of 7.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene is sourced from PubChem (CID 176656067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).