18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine

C55H38N2O — CID 170656461

About 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine

18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine (PubChem CID 170656461) has the molecular formula C55H38N2O and a molecular weight of 742.92 g/mol. Its IUPAC name is 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine.

Molecular Properties

• Compound Name: 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine
• PubChem CID: 170656461
• Molecular Formula: C55H38N2O
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.30
• IUPAC Name: 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine
• SMILES: CC1(C)c2ccccc2N2c3c(ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c6ccccc6c6ccccc6c5c4)c31)Oc1ccc3ccccc3c12
• InChI: InChI=1S/C55H38N2O/c1-55(2)47-22-12-13-23-48(47)57-53-40-17-7-6-16-37(40)26-32-50(53)58-51-33-31-49(52(55)54(51)57)56(38-27-24-36(25-28-38)35-14-4-3-5-15-35)39-29-30-45-43-20-9-8-18-41(43)42-19-10-11-21-44(42)46(45)34-39/h3-34H,1-2H3
• InChIKey: LIBKIURJMRMVRQ-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	15.65
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 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine?

The IUPAC name of 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine (CID 170656461) is 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine.

What is the SMILES notation for 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine?

The canonical SMILES for 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine is CC1(C)c2ccccc2N2c3c(ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c6ccccc6c6ccccc6c5c4)c31)Oc1ccc3ccccc3c12.

What is the InChIKey of 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine?

The InChIKey is LIBKIURJMRMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2O/c1-55(2)47-22-12-13-23-48(47)57-53-40-17-7-6-16-37(40)26-32-50(53)58-51-33-31-49(52(55)54(51)57)56(38-27-24-36(25-28-38)35-14-4-3-5-15-35)39-29-30-45-43-20-9-8-18-41(43)42-19-10-11-21-44(42)46(45)34-39/h3-34H,1-2H3.

What are the key properties of 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine?

18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine has a molecular weight of 742.92 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-N-(4-phenylphenyl)-N-triphenylen-2-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-amine is sourced from PubChem (CID 170656461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).