6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene

C70H51N5O2 — CID 171576282

About 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene

6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene (PubChem CID 171576282) has the molecular formula C70H51N5O2 and a molecular weight of 994.21 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene
• PubChem CID: 171576282
• Molecular Formula: C70H51N5O2
• Molecular Weight: 994.21 g/mol
• Exact Mass: 993.40
• IUPAC Name: 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4c(ccc32)-n2c3c(c5cccc(c52)-c2ccccc2-4)C=CC=CO3)c1
• InChI: InChI=1S/C70H51N5O2/c1-70(2,3)47-38-39-71-64(41-47)74-61-36-37-62-65(54-26-11-10-25-53(54)55-30-18-31-56-57-27-14-15-40-76-69(57)75(62)68(55)56)66(61)58-35-34-50(43-63(58)74)77-49-24-16-23-48(42-49)72-44-73(60-33-13-12-32-59(60)72)67-51(45-19-6-4-7-20-45)28-17-29-52(67)46-21-8-5-9-22-46/h4-43H,44H2,1-3H3
• InChIKey: WDZXDVFJXSNFGO-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 47.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.21
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene?

The IUPAC name of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene (CID 171576282) is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene.

What is the SMILES notation for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene?

The canonical SMILES for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene is CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4c(ccc32)-n2c3c(c5cccc(c52)-c2ccccc2-4)C=CC=CO3)c1.

What is the InChIKey of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene?

The InChIKey is WDZXDVFJXSNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51N5O2/c1-70(2,3)47-38-39-71-64(41-47)74-61-36-37-62-65(54-26-11-10-25-53(54)55-30-18-31-56-57-27-14-15-40-76-69(57)75(62)68(55)56)66(61)58-35-34-50(43-63(58)74)77-49-24-16-23-48(42-49)72-44-73(60-33-13-12-32-59(60)72)67-51(45-19-6-4-7-20-45)28-17-29-52(67)46-21-8-5-9-22-46/h4-43H,44H2,1-3H3.

What are the key properties of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene?

6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene has a molecular weight of 994.21 g/mol, XLogP of 18.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-31-oxa-1,6-diazaoctacyclo[19.11.1.02,14.05,13.07,12.015,20.025,33.026,32]tritriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(33),26(32),27,29-pentadecaene is sourced from PubChem (CID 171576282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).