4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine

C92H86ClN5O — CID 176813487

About 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine

4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine (PubChem CID 176813487) has the molecular formula C92H86ClN5O and a molecular weight of 1313.19 g/mol. Its IUPAC name is 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine
• PubChem CID: 176813487
• Molecular Formula: C92H86ClN5O
• Molecular Weight: 1313.19 g/mol
• Exact Mass: 1311.65
• IUPAC Name: 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(c31)N2c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1Cl
• InChI: InChI=1S/C92H86ClN5O/c1-88(2,3)58-38-44-76-72(48-58)73-49-59(89(4,5)6)39-45-77(73)96(76)67-31-24-30-66(54-67)95(65-42-36-57(37-43-65)69-33-25-34-71-70-32-22-23-35-84(70)99-87(69)71)81-55-68(94(63-26-18-16-19-27-63)64-28-20-17-21-29-64)56-82(85(81)93)97-79-47-41-61(91(10,11)12)52-80(79)98-78-46-40-60(90(7,8)9)50-74(78)75-51-62(92(13,14)15)53-83(97)86(75)98/h16-56H,1-15H3
• InChIKey: VUYKTGLNEABHSN-UHFFFAOYSA-N
• XLogP: 27.31
• TPSA: 32.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.19
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine?

The IUPAC name of 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine (CID 176813487) is 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine.

What is the SMILES notation for 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine?

The canonical SMILES for 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine is CC(C)(C)c1ccc2c(c1)-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(c31)N2c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1Cl.

What is the InChIKey of 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine?

The InChIKey is VUYKTGLNEABHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H86ClN5O/c1-88(2,3)58-38-44-76-72(48-58)73-49-59(89(4,5)6)39-45-77(73)96(76)67-31-24-30-66(54-67)95(65-42-36-57(37-43-65)69-33-25-34-71-70-32-22-23-35-84(70)99-87(69)71)81-55-68(94(63-26-18-16-19-27-63)64-28-20-17-21-29-64)56-82(85(81)93)97-79-47-41-61(91(10,11)12)52-80(79)98-78-46-40-60(90(7,8)9)50-74(78)75-51-62(92(13,14)15)53-83(97)86(75)98/h16-56H,1-15H3.

What are the key properties of 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine?

4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine has a molecular weight of 1313.19 g/mol, XLogP of 27.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(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)benzene-1,3-diamine is sourced from PubChem (CID 176813487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).