6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]

C69H45N3O — CID 146249936

About 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]

6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene] (PubChem CID 146249936) has the molecular formula C69H45N3O and a molecular weight of 932.14 g/mol. Its IUPAC name is 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene].

Molecular Properties

• Compound Name: 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]
• PubChem CID: 146249936
• Molecular Formula: C69H45N3O
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.36
• IUPAC Name: 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]
• SMILES: CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C69H45N3O/c1-67(2)50-23-11-12-26-57(50)72(59-39-55-48(38-56(59)67)44-20-9-10-22-49(44)68(55,42-16-5-3-6-17-42)43-18-7-4-8-19-43)58-27-13-21-45-46-33-35-52-62(66(46)73-65(45)58)47-32-30-40-28-29-41-31-34-51(61(47)60(40)41)69(52)53-24-14-36-70-63(53)64-54(69)25-15-37-71-64/h3-27,30-39H,28-29H2,1-2H3
• InChIKey: LUSRRVSTHRRFNE-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]?

The IUPAC name of 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene] (CID 146249936) is 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene].

What is the SMILES notation for 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]?

The canonical SMILES for 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene] is CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]?

The InChIKey is LUSRRVSTHRRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N3O/c1-67(2)50-23-11-12-26-57(50)72(59-39-55-48(38-56(59)67)44-20-9-10-22-49(44)68(55,42-16-5-3-6-17-42)43-18-7-4-8-19-43)58-27-13-21-45-46-33-35-52-62(66(46)73-65(45)58)47-32-30-40-28-29-41-31-34-51(61(47)60(40)41)69(52)53-24-14-36-70-63(53)64-54(69)25-15-37-71-64/h3-27,30-39H,28-29H2,1-2H3.

What are the key properties of 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]?

6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene] has a molecular weight of 932.14 g/mol, XLogP of 16.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-(21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene] is sourced from PubChem (CID 146249936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).