4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine

C50H31N — CID 134574227

About 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine

4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine (PubChem CID 134574227) has the molecular formula C50H31N and a molecular weight of 645.81 g/mol. Its IUPAC name is 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine.

Molecular Properties

• Compound Name: 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine
• PubChem CID: 134574227
• Molecular Formula: C50H31N
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.25
• IUPAC Name: 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine
• SMILES: c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-c4ccccc4-3)c3ccccc3-c3c2c2ccccc2c2ccccc32)cc1
• InChI: InChI=1S/C50H31N/c1-2-12-32(13-3-1)34-22-24-40-36-14-4-5-15-37(36)41-25-23-35(33-26-28-51-29-27-33)31-47(41)50(46(40)30-34)45-21-11-10-20-44(45)48-42-18-8-6-16-38(42)39-17-7-9-19-43(39)49(48)50/h1-31H
• InChIKey: DQJHLSALWKROIX-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine?

The IUPAC name of 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine (CID 134574227) is 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine.

What is the SMILES notation for 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine?

The canonical SMILES for 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine is c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-c4ccccc4-3)c3ccccc3-c3c2c2ccccc2c2ccccc32)cc1.

What is the InChIKey of 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine?

The InChIKey is DQJHLSALWKROIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N/c1-2-12-32(13-3-1)34-22-24-40-36-14-4-5-15-37(36)41-25-23-35(33-26-28-51-29-27-33)31-47(41)50(46(40)30-34)45-21-11-10-20-44(45)48-42-18-8-6-16-38(42)39-17-7-9-19-43(39)49(48)50/h1-31H.

What are the key properties of 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine?

4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine has a molecular weight of 645.81 g/mol, XLogP of 12.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine is sourced from PubChem (CID 134574227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).