N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline

C78H58N6 — CID 131994501

About N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline

N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline (PubChem CID 131994501) has the molecular formula C78H58N6 and a molecular weight of 1079.36 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
• PubChem CID: 131994501
• Molecular Formula: C78H58N6
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.47
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
• SMILES: C1=CCC(N(c2ccccc2)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)C6C=CC=CC6)cc5)c43)cc2)C=C1
• InChI: InChI=1S/C78H58N6/c1-7-25-55(26-8-1)79(56-27-9-2-10-28-56)61-43-49-64(50-44-61)82-70-40-22-19-37-67(70)73-76(82)74-68-38-20-23-41-71(68)83(65-51-45-62(46-52-65)80(57-29-11-3-12-30-57)58-31-13-4-14-32-58)78(74)75-69-39-21-24-42-72(69)84(77(73)75)66-53-47-63(48-54-66)81(59-33-15-5-16-34-59)60-35-17-6-18-36-60/h1-31,33-35,37-54,58,60H,32,36H2
• InChIKey: DVJORJIYLLDBDN-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 24.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline (CID 131994501) is N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline is C1=CCC(N(c2ccccc2)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)C6C=CC=CC6)cc5)c43)cc2)C=C1.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline?

The InChIKey is DVJORJIYLLDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58N6/c1-7-25-55(26-8-1)79(56-27-9-2-10-28-56)61-43-49-64(50-44-61)82-70-40-22-19-37-67(70)73-76(82)74-68-38-20-23-41-71(68)83(65-51-45-62(46-52-65)80(57-29-11-3-12-30-57)58-31-13-4-14-32-58)78(74)75-69-39-21-24-42-72(69)84(77(73)75)66-53-47-63(48-54-66)81(59-33-15-5-16-34-59)60-35-17-6-18-36-60/h1-31,33-35,37-54,58,60H,32,36H2.

What are the key properties of N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline?

N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline has a molecular weight of 1079.36 g/mol, XLogP of 20.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline is sourced from PubChem (CID 131994501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).