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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine

C81H81ClN4O — CID 176813389

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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine (PubChem CID 176813389) has the molecular formula C81H81ClN4O and a molecular weight of 1162.02 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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine
• PubChem CID: 176813389
• Molecular Formula: C81H81ClN4O
• Molecular Weight: 1162.02 g/mol
• Exact Mass: 1160.61
• 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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc(-c3cccc4c3oc3ccccc34)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/C81H81ClN4O/c1-50-43-70(74(82)71(44-50)85-68-42-34-55(80(11,12)13)47-69(68)86-67-41-33-54(79(8,9)10)45-65(67)66-46-56(81(14,15)16)48-72(85)75(66)86)84(59-35-27-51(28-36-59)62-24-20-25-64-63-23-17-18-26-73(63)87-76(62)64)61-22-19-21-60(49-61)83(57-37-29-52(30-38-57)77(2,3)4)58-39-31-53(32-40-58)78(5,6)7/h17-49H,1-16H3
• InChIKey: MONAOAFCDOOGGM-UHFFFAOYSA-N
• XLogP: 24.52
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.02
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine (CID 176813389) 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-dibenzofuran-4-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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine is Cc1cc(N(c2ccc(-c3cccc4c3oc3ccccc34)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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine?

The InChIKey is MONAOAFCDOOGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H81ClN4O/c1-50-43-70(74(82)71(44-50)85-68-42-34-55(80(11,12)13)47-69(68)86-67-41-33-54(79(8,9)10)45-65(67)66-46-56(81(14,15)16)48-72(85)75(66)86)84(59-35-27-51(28-36-59)62-24-20-25-64-63-23-17-18-26-73(63)87-76(62)64)61-22-19-21-60(49-61)83(57-37-29-52(30-38-57)77(2,3)4)58-39-31-53(32-40-58)78(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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine has a molecular weight of 1162.02 g/mol, XLogP of 24.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-dibenzofuran-4-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176813389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).