3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium

C117H115N9O4+4 — CID 158317332

About 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium

3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium (PubChem CID 158317332) has the molecular formula C117H115N9O4+4 and a molecular weight of 1711.27 g/mol. Its IUPAC name is 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium.

Molecular Properties

• Compound Name: 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium
• PubChem CID: 158317332
• Molecular Formula: C117H115N9O4+4
• Molecular Weight: 1711.27 g/mol
• Exact Mass: 1709.91
• IUPAC Name: 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium
• SMILES: Cc1c(OC(C)C)ccc2c3ccccc3c3c(c12)[n+](C)c(-c1ccccc1)n3-c1c(C(C)C)cccc1C(C)C.Cc1c(OC(C)C)ccc2c3ccccc3c3c(c12)[n+](C)c(-c1ccccc1)n3-c1ccccc1.Cc1c(OC(C)C)ccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1c(OC(C)C)cnc2c3ccccc3n3c4ccccc4[n+](C)c3c12
• InChI: InChI=1S/C38H41N2O.C32H29N2O.C24H23N2O.C23H22N3O/c1-23(2)28-19-14-20-29(24(3)4)35(28)40-36-32-18-13-12-17-30(32)31-21-22-33(41-25(5)6)26(7)34(31)37(36)39(8)38(40)27-15-10-9-11-16-27;1-21(2)35-28-20-19-26-25-17-11-12-18-27(25)30-31(29(26)22(28)3)33(4)32(23-13-7-5-8-14-23)34(30)24-15-9-6-10-16-24;1-15(2)27-22-14-13-18-17-9-5-6-10-19(17)26-21-12-8-7-11-20(21)25(4)24(26)23(18)16(22)3;1-14(2)27-20-13-24-22-16-9-5-6-10-17(16)26-19-12-8-7-11-18(19)25(4)23(26)21(22)15(20)3/h9-25H,1-8H3;5-21H,1-4H3;5-15H,1-4H3;5-14H,1-4H3/q4*+1
• InChIKey: JCSCAXSCCIGKIP-UHFFFAOYSA-N
• XLogP: 27.33
• TPSA: 84.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.27
LogP ≤ 5	27.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium?

The IUPAC name of 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium (CID 158317332) is 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium.

What is the SMILES notation for 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium?

The canonical SMILES for 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium is Cc1c(OC(C)C)ccc2c3ccccc3c3c(c12)[n+](C)c(-c1ccccc1)n3-c1c(C(C)C)cccc1C(C)C.Cc1c(OC(C)C)ccc2c3ccccc3c3c(c12)[n+](C)c(-c1ccccc1)n3-c1ccccc1.Cc1c(OC(C)C)ccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1c(OC(C)C)cnc2c3ccccc3n3c4ccccc4[n+](C)c3c12.

What is the InChIKey of 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium?

The InChIKey is JCSCAXSCCIGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N2O.C32H29N2O.C24H23N2O.C23H22N3O/c1-23(2)28-19-14-20-29(24(3)4)35(28)40-36-32-18-13-12-17-30(32)31-21-22-33(41-25(5)6)26(7)34(31)37(36)39(8)38(40)27-15-10-9-11-16-27;1-21(2)35-28-20-19-26-25-17-11-12-18-27(25)30-31(29(26)22(28)3)33(4)32(23-13-7-5-8-14-23)34(30)24-15-9-6-10-16-24;1-15(2)27-22-14-13-18-17-9-5-6-10-19(17)26-21-12-8-7-11-20(21)25(4)24(26)23(18)16(22)3;1-14(2)27-20-13-24-22-16-9-5-6-10-17(16)26-19-12-8-7-11-18(19)25(4)23(26)21(22)15(20)3/h9-25H,1-8H3;5-21H,1-4H3;5-15H,1-4H3;5-14H,1-4H3/q4*+1.

What are the key properties of 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium?

3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium has a molecular weight of 1711.27 g/mol, XLogP of 27.33, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-1,2-diphenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium;3,21-dimethyl-4-propan-2-yloxy-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3,21-dimethyl-4-propan-2-yloxy-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-2-phenyl-5-propan-2-yloxyphenanthro[9,10-d]imidazol-3-ium is sourced from PubChem (CID 158317332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).