N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine

C44H28N4 — CID 71229940

About N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine

N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine (PubChem CID 71229940) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine
• PubChem CID: 71229940
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H28N4/c1-2-13-33(14-3-1)47(39-18-8-11-30-10-4-5-15-35(30)39)34-23-19-29(20-24-34)32-22-25-36-37-26-21-31-12-9-27-45-43(31)42(37)44-46-38-16-6-7-17-40(38)48(44)41(36)28-32/h1-28H
• InChIKey: SAOAMFWFARVHNK-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 33.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine?

The IUPAC name of N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine (CID 71229940) is N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine?

The canonical SMILES for N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine is c1ccc(N(c2ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine?

The InChIKey is SAOAMFWFARVHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-2-13-33(14-3-1)47(39-18-8-11-30-10-4-5-15-35(30)39)34-23-19-29(20-24-34)32-22-25-36-37-26-21-31-12-9-27-45-43(31)42(37)44-46-38-16-6-7-17-40(38)48(44)41(36)28-32/h1-28H.

What are the key properties of N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine?

N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine has a molecular weight of 612.74 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 71229940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).