19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene

C36H28N2 — CID 139204585

IUPAC19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene
SMILESc1cc2c3c4c5c(cccc5c(-c5c6cccc7c6c6c8c(cccc58)CCN6CC7)c3c1)CCN4CC2
InChIInChI=1S/C36H28N2/c1-5-21-13-17-37-18-14-22-6-2-10-26-30(22)35(37)29(21)25(9-1)33(26)34-27-11-3-7-23-15-19-38-20-16-24-8-4-12-28(34)32(24)36(38)31(23)27/h1-12H,13-20H2
InChIKeyAKIINOQVPCXZPL-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.80
Rot. Bonds1

About 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene

19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene (PubChem CID 139204585) has the molecular formula C36H28N2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene.

Molecular Properties

Compound Name19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene
PubChem CID139204585
Molecular FormulaC36H28N2
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene
SMILESc1cc2c3c4c5c(cccc5c(-c5c6cccc7c6c6c8c(cccc58)CCN6CC7)c3c1)CCN4CC2
InChIInChI=1S/C36H28N2/c1-5-21-13-17-37-18-14-22-6-2-10-26-30(22)35(37)29(21)25(9-1)33(26)34-27-11-3-7-23-15-19-38-20-16-24-8-4-12-28(34)32(24)36(38)31(23)27/h1-12H,13-20H2
InChIKeyAKIINOQVPCXZPL-UHFFFAOYSA-N
XLogP7.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene?
The IUPAC name of 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene (CID 139204585) is 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene.
What is the SMILES notation for 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene?
The canonical SMILES for 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene is c1cc2c3c4c5c(cccc5c(-c5c6cccc7c6c6c8c(cccc58)CCN6CC7)c3c1)CCN4CC2.
What is the InChIKey of 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene?
The InChIKey is AKIINOQVPCXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2/c1-5-21-13-17-37-18-14-22-6-2-10-26-30(22)35(37)29(21)25(9-1)33(26)34-27-11-3-7-23-15-19-38-20-16-24-8-4-12-28(34)32(24)36(38)31(23)27/h1-12H,13-20H2.
What are the key properties of 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene?
19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene has a molecular weight of 488.63 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene is sourced from PubChem (CID 139204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).