12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

C72H46N4O — CID 169058170

About 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (PubChem CID 169058170) has the molecular formula C72H46N4O and a molecular weight of 983.19 g/mol. Its IUPAC name is 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• PubChem CID: 169058170
• Molecular Formula: C72H46N4O
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.37
• IUPAC Name: 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5cccc(-c6cccc7c8cccc9oc%10ccc%11c%12ccccc%12n(c67)c%11c%10c98)c5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)ccc21
• InChI: InChI=1S/C72H46N4O/c1-72(2)60-27-11-9-22-54(60)59-42-49(34-36-61(59)72)70-73-69(74-71(75-70)52-40-50(43-16-5-3-6-17-43)39-51(41-52)44-18-7-4-8-19-44)46-32-30-45(31-33-46)47-20-13-21-48(38-47)53-24-14-26-57-56-25-15-29-63-65(56)66-64(77-63)37-35-58-55-23-10-12-28-62(55)76(67(53)57)68(58)66/h3-42H,1-2H3
• InChIKey: FSUYHSRAYALCKO-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 56.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The IUPAC name of 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (CID 169058170) is 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5cccc(-c6cccc7c8cccc9oc%10ccc%11c%12ccccc%12n(c67)c%11c%10c98)c5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)ccc21.

What is the InChIKey of 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

The InChIKey is FSUYHSRAYALCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4O/c1-72(2)60-27-11-9-22-54(60)59-42-49(34-36-61(59)72)70-73-69(74-71(75-70)52-40-50(43-16-5-3-6-17-43)39-51(41-52)44-18-7-4-8-19-44)46-32-30-45(31-33-46)47-20-13-21-48(38-47)53-24-14-26-57-56-25-15-29-63-65(56)66-64(77-63)37-35-58-55-23-10-12-28-62(55)76(67(53)57)68(58)66/h3-42H,1-2H3.

What are the key properties of 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?

12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene has a molecular weight of 983.19 g/mol, XLogP of 18.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-[4-(9,9-dimethylfluoren-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 169058170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).