19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C44H27N3 — CID 87414584

About 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 87414584) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 87414584
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1cc(-c2ccncc2)nc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc6ccccc6c5)c5ccccc5c4c32)c1
• InChI: InChI=1S/C44H27N3/c1-2-11-30-26-31(21-20-28(30)10-1)37-27-38-33-13-4-6-15-35(33)42-36-16-7-8-18-40(36)47(44(42)43(38)34-14-5-3-12-32(34)37)41-19-9-17-39(46-41)29-22-24-45-25-23-29/h1-27H
• InChIKey: FADSCGZCWHMPIR-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 87414584) is 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1cc(-c2ccncc2)nc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc6ccccc6c5)c5ccccc5c4c32)c1.

What is the InChIKey of 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is FADSCGZCWHMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-11-30-26-31(21-20-28(30)10-1)37-27-38-33-13-4-6-15-35(33)42-36-16-7-8-18-40(36)47(44(42)43(38)34-14-5-3-12-32(34)37)41-19-9-17-39(46-41)29-22-24-45-25-23-29/h1-27H.

What are the key properties of 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 87414584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).