13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C37H22N4 — CID 71230287

IUPAC13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1cc(-c2ccc3ccccc3c2)nc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c1
InChIInChI=1S/C37H22N4/c1-2-9-24-20-26(17-16-23(24)8-1)30-13-7-14-31(38-30)27-18-19-28-35(22-27)41-34-15-6-5-12-33(34)40-37(41)29-21-25-10-3-4-11-32(25)39-36(28)29/h1-22H
InChIKeyVXOWYKFQEISKGE-UHFFFAOYSA-N
MW522.61 g/mol
LogP9.22
Rot. Bonds2

About 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 71230287) has the molecular formula C37H22N4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
PubChem CID71230287
Molecular FormulaC37H22N4
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1cc(-c2ccc3ccccc3c2)nc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c1
InChIInChI=1S/C37H22N4/c1-2-9-24-20-26(17-16-23(24)8-1)30-13-7-14-31(38-30)27-18-19-28-35(22-27)41-34-15-6-5-12-33(34)40-37(41)29-21-25-10-3-4-11-32(25)39-36(28)29/h1-22H
InChIKeyVXOWYKFQEISKGE-UHFFFAOYSA-N
XLogP9.22
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 71230287) is 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is c1cc(-c2ccc3ccccc3c2)nc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c1.
What is the InChIKey of 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is VXOWYKFQEISKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4/c1-2-9-24-20-26(17-16-23(24)8-1)30-13-7-14-31(38-30)27-18-19-28-35(22-27)41-34-15-6-5-12-33(34)40-37(41)29-21-25-10-3-4-11-32(25)39-36(28)29/h1-22H.
What are the key properties of 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 522.61 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-naphthalen-2-yl-2-pyridinyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 71230287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).