N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine

C45H29N3 — CID 88554999

About N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine

N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine (PubChem CID 88554999) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine
• PubChem CID: 88554999
• Molecular Formula: C45H29N3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2ccccn2)cc1
• InChI: InChI=1S/C45H29N3/c1-3-11-33(12-4-1)47(42-17-9-10-28-46-42)35-23-20-30(21-24-35)36-25-22-31-18-19-32-29-41-45(39-27-26-37(36)43(31)44(32)39)38-15-7-8-16-40(38)48(41)34-13-5-2-6-14-34/h1-29H
• InChIKey: CBERFVCSSZLKTG-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	12.21
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 N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine?

The IUPAC name of N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine (CID 88554999) is N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine.

What is the SMILES notation for N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine?

The canonical SMILES for N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine is c1ccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2ccccn2)cc1.

What is the InChIKey of N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine?

The InChIKey is CBERFVCSSZLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-11-33(12-4-1)47(42-17-9-10-28-46-42)35-23-20-30(21-24-35)36-25-22-31-18-19-32-29-41-45(39-27-26-37(36)43(31)44(32)39)38-15-7-8-16-40(38)48(41)34-13-5-2-6-14-34/h1-29H.

What are the key properties of N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine?

N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine has a molecular weight of 611.75 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 88554999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).