2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline

C75H77ClN4 — CID 176813322

About 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline

2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline (PubChem CID 176813322) has the molecular formula C75H77ClN4 and a molecular weight of 1069.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline
• PubChem CID: 176813322
• Molecular Formula: C75H77ClN4
• Molecular Weight: 1069.92 g/mol
• Exact Mass: 1068.58
• IUPAC Name: 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline
• SMILES: Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)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/C75H77ClN4/c1-46-37-66(69(76)67(38-46)79-64-36-30-52(74(11,12)13)43-65(64)80-63-35-29-51(73(8,9)10)41-59(63)60-42-53(75(14,15)16)44-68(79)70(60)80)77(54-31-25-48(26-32-54)47-21-18-17-19-22-47)55-23-20-24-56(45-55)78-61-33-27-49(71(2,3)4)39-57(61)58-40-50(72(5,6)7)28-34-62(58)78/h17-45H,1-16H3
• InChIKey: GGRVFYRBCUJSTF-UHFFFAOYSA-N
• XLogP: 22.25
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.92
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline?

The IUPAC name of 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline (CID 176813322) is 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline.

What is the SMILES notation for 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline?

The canonical SMILES for 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline is Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)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 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline?

The InChIKey is GGRVFYRBCUJSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H77ClN4/c1-46-37-66(69(76)67(38-46)79-64-36-30-52(74(11,12)13)43-65(64)80-63-35-29-51(73(8,9)10)41-59(63)60-42-53(75(14,15)16)44-68(79)70(60)80)77(54-31-25-48(26-32-54)47-21-18-17-19-22-47)55-23-20-24-56(45-55)78-61-33-27-49(71(2,3)4)39-57(61)58-40-50(72(5,6)7)28-34-62(58)78/h17-45H,1-16H3.

What are the key properties of 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline?

2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline has a molecular weight of 1069.92 g/mol, XLogP of 22.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-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)aniline is sourced from PubChem (CID 176813322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).