N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine

C61H54N4 — CID 146481913

About N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine

N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine (PubChem CID 146481913) has the molecular formula C61H54N4 and a molecular weight of 843.13 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine
• PubChem CID: 146481913
• Molecular Formula: C61H54N4
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.43
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)c2c5ccccc5ccc2n4-c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc2C3(C)C)cc1
• InChI: InChI=1S/C61H54N4/c1-59(2,3)43-25-29-45(30-26-43)64(46-31-27-44(28-32-46)60(4,5)6)47-36-49-56-48-22-16-15-17-39(48)23-34-55(56)65-54-33-24-42(35-50(54)61(7,8)51(37-47)57(49)65)53-38-52(40-18-11-9-12-19-40)62-58(63-53)41-20-13-10-14-21-41/h9-38H,1-8H3
• InChIKey: YREMKHUKKBASCD-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine (CID 146481913) is N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)c2c5ccccc5ccc2n4-c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc2C3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine?

The InChIKey is YREMKHUKKBASCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N4/c1-59(2,3)43-25-29-45(30-26-43)64(46-31-27-44(28-32-46)60(4,5)6)47-36-49-56-48-22-16-15-17-39(48)23-34-55(56)65-54-33-24-42(35-50(54)61(7,8)51(37-47)57(49)65)53-38-52(40-18-11-9-12-19-40)62-58(63-53)41-20-13-10-14-21-41/h9-38H,1-8H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine?

N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine has a molecular weight of 843.13 g/mol, XLogP of 16.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaen-11-amine is sourced from PubChem (CID 146481913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).