N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine

C49H28N4 — CID 169057497

About N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine

N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine (PubChem CID 169057497) has the molecular formula C49H28N4 and a molecular weight of 672.79 g/mol. Its IUPAC name is N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine
• PubChem CID: 169057497
• Molecular Formula: C49H28N4
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.23
• IUPAC Name: N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine
• SMILES: c1ccc(N(c2ccccc2)c2cccc3c4cccc5c6c7c8c9ccccc9cc9c%10ccc%11ccccc%11c%10n(c7cnc6n(c23)c45)c98)cc1
• InChI: InChI=1S/C49H28N4/c1-3-15-31(16-4-1)51(32-17-5-2-6-18-32)40-24-12-22-36-35-21-11-23-38-43-44-41(28-50-49(43)53(46(35)38)47(36)40)52-45-34-20-10-7-13-29(34)25-26-37(45)39-27-30-14-8-9-19-33(30)42(44)48(39)52/h1-28H
• InChIKey: KZKWSMPQSXHRGJ-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 24.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine?

The IUPAC name of N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine (CID 169057497) is N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine.

What is the SMILES notation for N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine?

The canonical SMILES for N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine is c1ccc(N(c2ccccc2)c2cccc3c4cccc5c6c7c8c9ccccc9cc9c%10ccc%11ccccc%11c%10n(c7cnc6n(c23)c45)c98)cc1.

What is the InChIKey of N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine?

The InChIKey is KZKWSMPQSXHRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4/c1-3-15-31(16-4-1)51(32-17-5-2-6-18-32)40-24-12-22-36-35-21-11-23-38-43-44-41(28-50-49(43)53(46(35)38)47(36)40)52-45-34-20-10-7-13-29(34)25-26-37(45)39-27-30-14-8-9-19-33(30)42(44)48(39)52/h1-28H.

What are the key properties of N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine?

N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine has a molecular weight of 672.79 g/mol, XLogP of 13.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine is sourced from PubChem (CID 169057497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).