N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine

C48H27N5 — CID 169057412

About N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine

N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine (PubChem CID 169057412) has the molecular formula C48H27N5 and a molecular weight of 673.78 g/mol. Its IUPAC name is N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine
• PubChem CID: 169057412
• Molecular Formula: C48H27N5
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.23
• IUPAC Name: N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3ccccc3c3c4c5ccccc5cc5c6nc7c(nc6n(c23)c54)c2cccc3c4ccccc4n7c32)cc1
• InChI: InChI=1S/C48H27N5/c1-3-16-30(17-4-1)51(31-18-5-2-6-19-31)39-27-29-15-8-10-21-33(29)41-40-32-20-9-7-14-28(32)26-37-43-48(53(45(37)40)46(39)41)49-42-36-24-13-23-35-34-22-11-12-25-38(34)52(44(35)36)47(42)50-43/h1-27H
• InChIKey: ZYSBKQCMEPSHHM-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 37.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine?

The IUPAC name of N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine (CID 169057412) is N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine.

What is the SMILES notation for N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine?

The canonical SMILES for N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine is c1ccc(N(c2ccccc2)c2cc3ccccc3c3c4c5ccccc5cc5c6nc7c(nc6n(c23)c54)c2cccc3c4ccccc4n7c32)cc1.

What is the InChIKey of N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine?

The InChIKey is ZYSBKQCMEPSHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5/c1-3-16-30(17-4-1)51(31-18-5-2-6-19-31)39-27-29-15-8-10-21-33(29)41-40-32-20-9-7-14-28(32)26-37-43-48(53(45(37)40)46(39)41)49-42-36-24-13-23-35-34-22-11-12-25-38(34)52(44(35)36)47(42)50-43/h1-27H.

What are the key properties of N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine?

N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine has a molecular weight of 673.78 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine is sourced from PubChem (CID 169057412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).