3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene

C70H62N6O3 — CID 176823047

About 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene

3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene (PubChem CID 176823047) has the molecular formula C70H62N6O3 and a molecular weight of 1035.30 g/mol. Its IUPAC name is 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene
• PubChem CID: 176823047
• Molecular Formula: C70H62N6O3
• Molecular Weight: 1035.30 g/mol
• Exact Mass: 1034.49
• IUPAC Name: 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene
• SMILES: Cc1nc(C)c2c(n1)oc1c3cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc12
• InChI: InChI=1S/C70H62N6O3/c1-39(2)52-33-48(45-22-13-11-14-23-45)34-53(40(3)4)63(52)75-60-30-19-17-28-58(60)73-68(75)47-26-21-27-50(32-47)77-51-37-56-65(78-67-62-43(9)71-44(10)72-70(62)79-66(56)67)57(38-51)69-74-59-29-18-20-31-61(59)76(69)64-54(41(5)6)35-49(36-55(64)42(7)8)46-24-15-12-16-25-46/h11-42H,1-10H3
• InChIKey: OXZHRVZKKHFWJD-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 96.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.30
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The IUPAC name of 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene (CID 176823047) is 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene.

What is the SMILES notation for 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The canonical SMILES for 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene is Cc1nc(C)c2c(n1)oc1c3cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc12.

What is the InChIKey of 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

The InChIKey is OXZHRVZKKHFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62N6O3/c1-39(2)52-33-48(45-22-13-11-14-23-45)34-53(40(3)4)63(52)75-60-30-19-17-28-58(60)73-68(75)47-26-21-27-50(32-47)77-51-37-56-65(78-67-62-43(9)71-44(10)72-70(62)79-66(56)67)57(38-51)69-74-59-29-18-20-31-61(59)76(69)64-54(41(5)6)35-49(36-55(64)42(7)8)46-24-15-12-16-25-46/h11-42H,1-10H3.

What are the key properties of 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene?

3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene has a molecular weight of 1035.30 g/mol, XLogP of 19.37, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-14-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-8,16-dioxa-4,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10(15),11,13-heptaene is sourced from PubChem (CID 176823047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).