3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

C66H61ClN4 — CID 176813561

About 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 176813561) has the molecular formula C66H61ClN4 and a molecular weight of 945.69 g/mol. Its IUPAC name is 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 176813561
• Molecular Formula: C66H61ClN4
• Molecular Weight: 945.69 g/mol
• Exact Mass: 944.46
• IUPAC Name: 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)(C)C)cc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)c3Cl)c2)cc1
• InChI: InChI=1S/C66H61ClN4/c1-64(2,3)46-31-37-49(38-32-46)68(50-39-33-47(34-40-50)65(4,5)6)52-21-17-22-53(43-52)69(51-35-29-45(30-36-51)44-19-11-10-12-20-44)60-41-48(66(7,8)9)42-61(62(60)67)70-57-26-15-16-27-58(57)71-56-25-14-13-23-54(56)55-24-18-28-59(70)63(55)71/h10-43H,1-9H3
• InChIKey: PXGHHDDEUMOFEH-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.69
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 176813561) is 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cc(C(C)(C)C)cc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)c3Cl)c2)cc1.

What is the InChIKey of 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is PXGHHDDEUMOFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61ClN4/c1-64(2,3)46-31-37-49(38-32-46)68(50-39-33-47(34-40-50)65(4,5)6)52-21-17-22-53(43-52)69(51-35-29-45(30-36-51)44-19-11-10-12-20-44)60-41-48(66(7,8)9)42-61(62(60)67)70-57-26-15-16-27-58(57)71-56-25-14-13-23-54(56)55-24-18-28-59(70)63(55)71/h10-43H,1-9H3.

What are the key properties of 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?

3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 945.69 g/mol, XLogP of 19.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176813561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).