18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C75H62N8 — CID 163954453

About 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 163954453) has the molecular formula C75H62N8 and a molecular weight of 1075.38 g/mol. Its IUPAC name is 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 163954453
• Molecular Formula: C75H62N8
• Molecular Weight: 1075.38 g/mol
• Exact Mass: 1074.51
• IUPAC Name: 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3n(C3=CCC(C4NC(c5ccccc5)=NC(c5ccccc5)N4)C=C3C3N=C(C4=CC=CCC4)NC(c4ccc(-c5ccccc5)cc4)=N3)c1c1c3ccccc3n(C3=CCCC=C3)c21
• InChI: InChI=1S/C75H62N8/c1-75(2)59-37-21-18-34-55(59)63-66(75)64-56-35-19-23-39-61(56)83(68(64)65-57-36-20-22-38-60(57)82(67(63)65)54-32-16-7-17-33-54)62-45-44-53(73-78-69(49-26-10-4-11-27-49)76-70(79-73)50-28-12-5-13-29-50)46-58(62)74-80-71(51-30-14-6-15-31-51)77-72(81-74)52-42-40-48(41-43-52)47-24-8-3-9-25-47/h3-6,8-14,16,18-30,32-43,45-46,53,69,73-74,78H,7,15,17,31,44H2,1-2H3,(H,76,79)(H,77,80,81)
• InChIKey: SCDIMMIYKFUHFE-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 83.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.38
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 163954453) is 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(C3=CCC(C4NC(c5ccccc5)=NC(c5ccccc5)N4)C=C3C3N=C(C4=CC=CCC4)NC(c4ccc(-c5ccccc5)cc4)=N3)c1c1c3ccccc3n(C3=CCCC=C3)c21.

What is the InChIKey of 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is SCDIMMIYKFUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H62N8/c1-75(2)59-37-21-18-34-55(59)63-66(75)64-56-35-19-23-39-61(56)83(68(64)65-57-36-20-22-38-60(57)82(67(63)65)54-32-16-7-17-33-54)62-45-44-53(73-78-69(49-26-10-4-11-27-49)76-70(79-73)50-28-12-5-13-29-50)46-58(62)74-80-71(51-30-14-6-15-31-51)77-72(81-74)52-42-40-48(41-43-52)47-24-8-3-9-25-47/h3-6,8-14,16,18-30,32-43,45-46,53,69,73-74,78H,7,15,17,31,44H2,1-2H3,(H,76,79)(H,77,80,81).

What are the key properties of 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 1075.38 g/mol, XLogP of 16.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 163954453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).