13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

About 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 165067439) has the molecular formula C49H29N and a molecular weight of 631.78 g/mol. Its IUPAC name is 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name	13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID	165067439
Molecular Formula	C49H29N
Molecular Weight	631.78 g/mol
Exact Mass	631.23
IUPAC Name	13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILES	C#Cc1cccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)c1
InChI	InChI=1S/C49H29N/c1-2-31-12-11-16-34(26-31)36-27-37(46-30-35-15-5-6-17-39(35)42-20-9-10-21-43(42)46)29-38(28-36)47-44-24-22-32-13-3-7-18-40(32)48(44)50-49-41-19-8-4-14-33(41)23-25-45(47)49/h1,3-30H
InChIKey	NRSXUJYFXIYOFP-UHFFFAOYSA-N
XLogP	12.98
TPSA	12.89 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	3
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The IUPAC name of 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 165067439) is 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

What is the SMILES notation for 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The canonical SMILES for 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is C#Cc1cccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)c1.

What is the InChIKey of 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The InChIKey is NRSXUJYFXIYOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N/c1-2-31-12-11-16-34(26-31)36-27-37(46-30-35-15-5-6-17-39(35)42-20-9-10-21-43(42)46)29-38(28-36)47-44-24-22-32-13-3-7-18-40(32)48(44)50-49-41-19-8-4-14-33(41)23-25-45(47)49/h1,3-30H.

What are the key properties of 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 631.78 g/mol, XLogP of 12.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 165067439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).