5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine

C64H63N3 — CID 70886148

About 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine

5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine (PubChem CID 70886148) has the molecular formula C64H63N3 and a molecular weight of 874.23 g/mol. Its IUPAC name is 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine
• PubChem CID: 70886148
• Molecular Formula: C64H63N3
• Molecular Weight: 874.23 g/mol
• Exact Mass: 873.50
• IUPAC Name: 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C=CCC3)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc2N4c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C64H63N3/c1-61(2,3)46-25-31-48(32-26-46)65(50-29-23-42-17-11-13-19-44(42)37-50)52-35-36-59-55(39-52)64(9,10)57-41-53(40-56-60(57)67(59)58-22-16-15-21-54(58)63(56,7)8)66(49-33-27-47(28-34-49)62(4,5)6)51-30-24-43-18-12-14-20-45(43)38-51/h11,13-17,19-41H,12,18H2,1-10H3
• InChIKey: DWVHCCQEEOLCAD-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.23
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The IUPAC name of 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine (CID 70886148) is 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C=CCC3)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc2N4c2ccccc2C3(C)C)cc1.

What is the InChIKey of 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The InChIKey is DWVHCCQEEOLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N3/c1-61(2,3)46-25-31-48(32-26-46)65(50-29-23-42-17-11-13-19-44(42)37-50)52-35-36-59-55(39-52)64(9,10)57-41-53(40-56-60(57)67(59)58-22-16-15-21-54(58)63(56,7)8)66(49-33-27-47(28-34-49)62(4,5)6)51-30-24-43-18-12-14-20-45(43)38-51/h11,13-17,19-41H,12,18H2,1-10H3.

What are the key properties of 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine?

5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine has a molecular weight of 874.23 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-bis(4-tert-butylphenyl)-11-N-(5,6-dihydronaphthalen-2-yl)-8,8,14,14-tetramethyl-5-N-naphthalen-2-yl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine is sourced from PubChem (CID 70886148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).