1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine

C79H81ClN4 — CID 176813679

About 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine

1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine (PubChem CID 176813679) has the molecular formula C79H81ClN4 and a molecular weight of 1122.00 g/mol. Its IUPAC name is 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine
• PubChem CID: 176813679
• Molecular Formula: C79H81ClN4
• Molecular Weight: 1122.00 g/mol
• Exact Mass: 1120.61
• IUPAC Name: 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c(N2c3ccc(C(C)(C)C)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C79H81ClN4/c1-50-43-70(73(80)71(44-50)83-68-42-34-56(78(11,12)13)47-69(68)84-67-41-33-55(77(8,9)10)45-65(67)66-46-57(79(14,15)16)48-72(83)74(66)84)82(60-35-27-52(28-36-60)64-26-19-22-51-21-17-18-25-63(51)64)62-24-20-23-61(49-62)81(58-37-29-53(30-38-58)75(2,3)4)59-39-31-54(32-40-59)76(5,6)7/h17-49H,1-16H3
• InChIKey: JOKUYNXTTYQCMB-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.00
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine (CID 176813679) is 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine is Cc1cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c(N2c3ccc(C(C)(C)C)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine?

The InChIKey is JOKUYNXTTYQCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H81ClN4/c1-50-43-70(73(80)71(44-50)83-68-42-34-56(78(11,12)13)47-69(68)84-67-41-33-55(77(8,9)10)45-65(67)66-46-57(79(14,15)16)48-72(83)74(66)84)82(60-35-27-52(28-36-60)64-26-19-22-51-21-17-18-25-63(51)64)62-24-20-23-61(49-62)81(58-37-29-53(30-38-58)75(2,3)4)59-39-31-54(32-40-59)76(5,6)7/h17-49H,1-16H3.

What are the key properties of 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine?

1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine has a molecular weight of 1122.00 g/mol, XLogP of 23.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176813679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).