27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

C39H23N3 — CID 90432014

About 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 90432014) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
• PubChem CID: 90432014
• Molecular Formula: C39H23N3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.19
• IUPAC Name: 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
• SMILES: c1ccc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6c6nc7ccccc7n6c5c43)ccc12
• InChI: InChI=1S/C39H23N3/c1-2-10-27-24(9-1)17-18-25-23-26(19-20-28(25)27)41-35-15-7-5-12-30(35)32-22-21-31-29-11-3-4-13-33(29)39-40-34-14-6-8-16-36(34)42(39)38(31)37(32)41/h1-23H
• InChIKey: VEVYUSJXVCSLOU-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	10.20
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 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The IUPAC name of 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (CID 90432014) is 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The canonical SMILES for 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6c6nc7ccccc7n6c5c43)ccc12.

What is the InChIKey of 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The InChIKey is VEVYUSJXVCSLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-10-27-24(9-1)17-18-25-23-26(19-20-28(25)27)41-35-15-7-5-12-30(35)32-22-21-31-29-11-3-4-13-33(29)39-40-34-14-6-8-16-36(34)42(39)38(31)37(32)41/h1-23H.

What are the key properties of 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene has a molecular weight of 533.63 g/mol, XLogP of 10.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 90432014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).