N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline

C64H57N3 — CID 70885493

About N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline

N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline (PubChem CID 70885493) has the molecular formula C64H57N3 and a molecular weight of 868.18 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline
• PubChem CID: 70885493
• Molecular Formula: C64H57N3
• Molecular Weight: 868.18 g/mol
• Exact Mass: 867.46
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline
• SMILES: Cc1cc(C)cc(N(C2=CCCC=C2)c2ccc(-c3cc4c5c(c3)c3cc(-c6ccc(N(c7ccccc7)c7cc(C)cc(C)c7)cc6)cc6c3n5-c3c(cccc3C6(C)C)C4(C)C)cc2)c1
• InChI: InChI=1S/C64H57N3/c1-40-30-41(2)33-52(32-40)65(48-16-11-9-12-17-48)50-26-22-44(23-27-50)46-36-54-55-37-47(45-24-28-51(29-25-45)66(49-18-13-10-14-19-49)53-34-42(3)31-43(4)35-53)39-59-61(55)67-60(54)58(38-46)63(5,6)56-20-15-21-57(62(56)67)64(59,7)8/h9,11-13,15-39H,10,14H2,1-8H3
• InChIKey: XZYZUONVRIBBQT-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.18
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline (CID 70885493) is N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline is Cc1cc(C)cc(N(C2=CCCC=C2)c2ccc(-c3cc4c5c(c3)c3cc(-c6ccc(N(c7ccccc7)c7cc(C)cc(C)c7)cc6)cc6c3n5-c3c(cccc3C6(C)C)C4(C)C)cc2)c1.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline?

The InChIKey is XZYZUONVRIBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N3/c1-40-30-41(2)33-52(32-40)65(48-16-11-9-12-17-48)50-26-22-44(23-27-50)46-36-54-55-37-47(45-24-28-51(29-25-45)66(49-18-13-10-14-19-49)53-34-42(3)31-43(4)35-53)39-59-61(55)67-60(54)58(38-46)63(5,6)56-20-15-21-57(62(56)67)64(59,7)8/h9,11-13,15-39H,10,14H2,1-8H3.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline?

N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline has a molecular weight of 868.18 g/mol, XLogP of 17.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline is sourced from PubChem (CID 70885493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).