N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine

C49H34N2 — CID 164839349

About N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine (PubChem CID 164839349) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine
• PubChem CID: 164839349
• Molecular Formula: C49H34N2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c3cccc5c6cccc7cccc(c76)n4c53)cc21
• InChI: InChI=1S/C49H34N2/c1-49(2)43-19-7-6-15-37(43)38-27-25-36(30-44(38)49)50(34-23-21-32(22-24-34)31-11-4-3-5-12-31)35-26-28-45-42(29-35)41-18-10-17-40-39-16-8-13-33-14-9-20-46(47(33)39)51(45)48(40)41/h3-30H,1-2H3
• InChIKey: AFUUQGOELNUMET-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine (CID 164839349) is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c3cccc5c6cccc7cccc(c76)n4c53)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine?

The InChIKey is AFUUQGOELNUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)43-19-7-6-15-37(43)38-27-25-36(30-44(38)49)50(34-23-21-32(22-24-34)31-11-4-3-5-12-31)35-26-28-45-42(29-35)41-18-10-17-40-39-16-8-13-33-14-9-20-46(47(33)39)51(45)48(40)41/h3-30H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine?

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine has a molecular weight of 650.83 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine is sourced from PubChem (CID 164839349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).