15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene

C77H67N5O2 — CID 176823483

About 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene

15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene (PubChem CID 176823483) has the molecular formula C77H67N5O2 and a molecular weight of 1094.42 g/mol. Its IUPAC name is 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
• PubChem CID: 176823483
• Molecular Formula: C77H67N5O2
• Molecular Weight: 1094.42 g/mol
• Exact Mass: 1093.53
• IUPAC Name: 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
• SMILES: Cc1cc2ccc3c(ccc4c5cc(Oc6cccc(-c7nc8ccccc8n7-c7c(C(C)C)cc(-c8ccccc8)cc7C(C)C)c6)cc(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c5oc43)c2c(C)n1
• InChI: InChI=1S/C77H67N5O2/c1-44(2)61-38-54(50-22-13-11-14-23-50)39-62(45(3)4)72(61)81-69-30-19-17-28-67(69)79-76(81)53-26-21-27-56(37-53)83-57-42-65-60-35-34-58-59(33-32-52-36-48(9)78-49(10)71(52)58)74(60)84-75(65)66(43-57)77-80-68-29-18-20-31-70(68)82(77)73-63(46(5)6)40-55(41-64(73)47(7)8)51-24-15-12-16-25-51/h11-47H,1-10H3
• InChIKey: VGXRJPPFAWXGHE-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 70.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.42
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?

The IUPAC name of 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene (CID 176823483) is 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene.

What is the SMILES notation for 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?

The canonical SMILES for 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene is Cc1cc2ccc3c(ccc4c5cc(Oc6cccc(-c7nc8ccccc8n7-c7c(C(C)C)cc(-c8ccccc8)cc7C(C)C)c6)cc(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c5oc43)c2c(C)n1.

What is the InChIKey of 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?

The InChIKey is VGXRJPPFAWXGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H67N5O2/c1-44(2)61-38-54(50-22-13-11-14-23-50)39-62(45(3)4)72(61)81-69-30-19-17-28-67(69)79-76(81)53-26-21-27-56(37-53)83-57-42-65-60-35-34-58-59(33-32-52-36-48(9)78-49(10)71(52)58)74(60)84-75(65)66(43-57)77-80-68-29-18-20-31-70(68)82(77)73-63(46(5)6)40-55(41-64(73)47(7)8)51-24-15-12-16-25-51/h11-47H,1-10H3.

What are the key properties of 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?

15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene has a molecular weight of 1094.42 g/mol, XLogP of 21.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,17-dimethyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-3-oxa-16-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene is sourced from PubChem (CID 176823483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).