9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine

C58H45N3 — CID 169056423

About 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine

9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine (PubChem CID 169056423) has the molecular formula C58H45N3 and a molecular weight of 784.02 g/mol. Its IUPAC name is 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine.

Molecular Properties

• Compound Name: 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
• PubChem CID: 169056423
• Molecular Formula: C58H45N3
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.36
• IUPAC Name: 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1c2ccccc2cc2c3cc4ccccc4cc3n5c21
• InChI: InChI=1S/C58H45N3/c1-57(2,3)37-28-45-43-32-51-48(53-41-24-16-15-19-36(41)26-44-42-25-34-17-13-14-18-35(34)27-49(42)60(51)56(44)53)33-50(43)61-54(45)46(29-37)47-30-38(58(4,5)6)31-52(55(47)61)59(39-20-9-7-10-21-39)40-22-11-8-12-23-40/h7-33H,1-6H3
• InChIKey: PNEAWKCMGFNTMG-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 12.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine?

The IUPAC name of 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine (CID 169056423) is 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine.

What is the SMILES notation for 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine?

The canonical SMILES for 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1c2ccccc2cc2c3cc4ccccc4cc3n5c21.

What is the InChIKey of 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine?

The InChIKey is PNEAWKCMGFNTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3/c1-57(2,3)37-28-45-43-32-51-48(53-41-24-16-15-19-36(41)26-44-42-25-34-17-13-14-18-35(34)27-49(42)60(51)56(44)53)33-50(43)61-54(45)46(29-37)47-30-38(58(4,5)6)31-52(55(47)61)59(39-20-9-7-10-21-39)40-22-11-8-12-23-40/h7-33H,1-6H3.

What are the key properties of 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine?

9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine has a molecular weight of 784.02 g/mol, XLogP of 16.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine is sourced from PubChem (CID 169056423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).