18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine

C53H38N2O — CID 170656562

About 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine

18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine (PubChem CID 170656562) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine.

Molecular Properties

• Compound Name: 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine
• PubChem CID: 170656562
• Molecular Formula: C53H38N2O
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.30
• IUPAC Name: 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine
• SMILES: CC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2N2c3c(cccc31)Oc1ccc3ccccc3c12
• InChI: InChI=1S/C53H38N2O/c1-53(2)46-32-31-42(34-48(46)55-51-45-18-9-7-15-38(45)26-33-50(51)56-49-21-11-20-47(53)52(49)55)54(40-27-22-36(23-28-40)35-12-4-3-5-13-35)41-29-24-39(25-30-41)44-19-10-16-37-14-6-8-17-43(37)44/h3-34H,1-2H3
• InChIKey: VUPCCWXSNCIRCM-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine?

The IUPAC name of 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine (CID 170656562) is 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine.

What is the SMILES notation for 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine?

The canonical SMILES for 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine is CC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2N2c3c(cccc31)Oc1ccc3ccccc3c12.

What is the InChIKey of 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine?

The InChIKey is VUPCCWXSNCIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-53(2)46-32-31-42(34-48(46)55-51-45-18-9-7-15-38(45)26-33-50(51)56-49-21-11-20-47(53)52(49)55)54(40-27-22-36(23-28-40)35-12-4-3-5-13-35)41-29-24-39(25-30-41)44-19-10-16-37-14-6-8-17-43(37)44/h3-34H,1-2H3.

What are the key properties of 18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine?

18,18-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine has a molecular weight of 718.90 g/mol, XLogP of 15.01, 5 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-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-22-amine is sourced from PubChem (CID 170656562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).