24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene

C50H31N — CID 139574671

About 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene

24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene (PubChem CID 139574671) has the molecular formula C50H31N and a molecular weight of 645.81 g/mol. Its IUPAC name is 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene.

Molecular Properties

• Compound Name: 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
• PubChem CID: 139574671
• Molecular Formula: C50H31N
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.25
• IUPAC Name: 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
• SMILES: c1cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5ccccc5c5ccccc5n3c42)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C50H31N/c1-2-16-36-35(13-1)31-46(42-22-8-3-17-37(36)42)34-15-11-14-32(29-34)33-27-28-49-47(30-33)45-25-12-24-44-41-21-7-5-19-39(41)38-18-4-6-20-40(38)43-23-9-10-26-48(43)51(49)50(44)45/h1-31H
• InChIKey: GLLFAHUJMBXXPW-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 4.41 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	13.91
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 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene?

The IUPAC name of 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene (CID 139574671) is 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene.

What is the SMILES notation for 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene?

The canonical SMILES for 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene is c1cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5ccccc5c5ccccc5n3c42)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene?

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

What are the key properties of 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene?

24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene has a molecular weight of 645.81 g/mol, XLogP of 13.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3-phenanthren-9-ylphenyl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene is sourced from PubChem (CID 139574671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).