18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene

C62H37N7O — CID 129128250

About 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene (PubChem CID 129128250) has the molecular formula C62H37N7O and a molecular weight of 896.03 g/mol. Its IUPAC name is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene
• PubChem CID: 129128250
• Molecular Formula: C62H37N7O
• Molecular Weight: 896.03 g/mol
• Exact Mass: 895.31
• IUPAC Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5c4c4c6ccccc6oc4n4c6ccccc6nc54)c3)n2)cc1
• InChI: InChI=1S/C62H37N7O/c1-4-17-38(18-5-1)58-64-59(39-19-6-2-7-20-39)66-60(65-58)42-21-16-24-44(35-42)68-52-34-32-41(40-31-33-51-47(36-40)45-25-10-13-28-50(45)67(51)43-22-8-3-9-23-43)37-48(52)55-57(68)56-46-26-11-15-30-54(46)70-62(56)69-53-29-14-12-27-49(53)63-61(55)69/h1-37H
• InChIKey: YHGJGVAYVZERIR-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 78.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.03
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene?

The IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene (CID 129128250) is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene.

What is the SMILES notation for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene?

The canonical SMILES for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5c4c4c6ccccc6oc4n4c6ccccc6nc54)c3)n2)cc1.

What is the InChIKey of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene?

The InChIKey is YHGJGVAYVZERIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N7O/c1-4-17-38(18-5-1)58-64-59(39-19-6-2-7-20-39)66-60(65-58)42-21-16-24-44(35-42)68-52-34-32-41(40-31-33-51-47(36-40)45-25-10-13-28-50(45)67(51)43-22-8-3-9-23-43)37-48(52)55-57(68)56-46-26-11-15-30-54(46)70-62(56)69-53-29-14-12-27-49(53)63-61(55)69/h1-37H.

What are the key properties of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene?

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene has a molecular weight of 896.03 g/mol, XLogP of 15.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene is sourced from PubChem (CID 129128250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).