16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene

About 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene

16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene (PubChem CID 166694290) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene.

Molecular Properties

Compound Name	16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene
PubChem CID	166694290
Molecular Formula	C53H31N5
Molecular Weight	737.87 g/mol
Exact Mass	737.26
IUPAC Name	16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene
SMILES	Cc1cc2c3cc4c5ccccc5n(-c5nc6c7ccccc7c7ccccc7c6nc5-c5ccccc5)c4cc3n3c4cccc5c6ccccc6n(c(c1)c23)c54
InChI	InChI=1S/C53H31N5/c1-30-26-41-40-28-39-35-19-10-12-24-43(35)58(46(39)29-45(40)57-44-25-13-22-38-34-18-9-11-23-42(34)56(51(38)44)47(27-30)52(41)57)53-48(31-14-3-2-4-15-31)54-49-36-20-7-5-16-32(36)33-17-6-8-21-37(33)50(49)55-53/h2-29H,1H3
InChIKey	QDXSSUYVBIRYKP-UHFFFAOYSA-N
XLogP	13.56
TPSA	39.53 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene?

The IUPAC name of 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene (CID 166694290) is 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene.

What is the SMILES notation for 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene?

The canonical SMILES for 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene is Cc1cc2c3cc4c5ccccc5n(-c5nc6c7ccccc7c7ccccc7c6nc5-c5ccccc5)c4cc3n3c4cccc5c6ccccc6n(c(c1)c23)c54.

What is the InChIKey of 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene?

The InChIKey is QDXSSUYVBIRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c1-30-26-41-40-28-39-35-19-10-12-24-43(35)58(46(39)29-45(40)57-44-25-13-22-38-34-18-9-11-23-42(34)56(51(38)44)47(27-30)52(41)57)53-48(31-14-3-2-4-15-31)54-49-36-20-7-5-16-32(36)33-17-6-8-21-37(33)50(49)55-53/h2-29H,1H3.

What are the key properties of 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene?

16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene has a molecular weight of 737.87 g/mol, XLogP of 13.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-28-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 166694290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).