4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene

C140H108N4O — CID 160674960

About 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene

4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene (PubChem CID 160674960) has the molecular formula C140H108N4O and a molecular weight of 1862.43 g/mol. Its IUPAC name is 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene
• PubChem CID: 160674960
• Molecular Formula: C140H108N4O
• Molecular Weight: 1862.43 g/mol
• Exact Mass: 1860.85
• IUPAC Name: 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene
• SMILES: CC1(C)c2cc3c(cc2-c2cccc4cccc1c24)c1cc(-c2ccccc2)cc2c1n3-c1ccccc1C2(C)C.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)cc5c4n(c3cc21)-c1ccccc1C5(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cc(-c2ccccc2)cc2c1n3-c1ccccc1C2(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c(=O)c4ccccc4n3c21
• InChI: InChI=1S/C40H31N.2C36H29N.C28H19NO/c1-39(2)31-17-8-9-19-35(31)41-36-23-33-28(27-16-10-14-25-15-11-18-32(37(25)27)40(33,3)4)22-29(36)30-20-26(21-34(39)38(30)41)24-12-6-5-7-13-24;1-35(2)28-15-9-8-14-24(28)25-20-26-27-18-23(22-12-6-5-7-13-22)19-31-34(27)37(33(26)21-30(25)35)32-17-11-10-16-29(32)36(31,3)4;1-35(2)28-16-10-11-17-30(28)37-31-19-18-25-24-14-8-9-15-27(24)36(3,4)33(25)32(31)26-20-23(21-29(35)34(26)37)22-12-6-5-7-13-22;1-28(2)21-12-5-3-8-16(21)17-14-15-23-24(25(17)28)19-10-7-11-20-26(19)29(23)22-13-6-4-9-18(22)27(20)30/h5-23H,1-4H3;2*5-21H,1-4H3;3-15H,1-2H3
• InChIKey: RNKJBIBAYHCOKF-UHFFFAOYSA-N
• XLogP: 35.85
• TPSA: 36.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1862.43
LogP ≤ 5	35.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene?

The IUPAC name of 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene (CID 160674960) is 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene.

What is the SMILES notation for 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene?

The canonical SMILES for 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene is CC1(C)c2cc3c(cc2-c2cccc4cccc1c24)c1cc(-c2ccccc2)cc2c1n3-c1ccccc1C2(C)C.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)cc5c4n(c3cc21)-c1ccccc1C5(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cc(-c2ccccc2)cc2c1n3-c1ccccc1C2(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c(=O)c4ccccc4n3c21.

What is the InChIKey of 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene?

The InChIKey is RNKJBIBAYHCOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N.2C36H29N.C28H19NO/c1-39(2)31-17-8-9-19-35(31)41-36-23-33-28(27-16-10-14-25-15-11-18-32(37(25)27)40(33,3)4)22-29(36)30-20-26(21-34(39)38(30)41)24-12-6-5-7-13-24;1-35(2)28-15-9-8-14-24(28)25-20-26-27-18-23(22-12-6-5-7-13-22)19-31-34(27)37(33(26)21-30(25)35)32-17-11-10-16-29(32)36(31,3)4;1-35(2)28-16-10-11-17-30(28)37-31-19-18-25-24-14-8-9-15-27(24)36(3,4)33(25)32(31)26-20-23(21-29(35)34(26)37)22-12-6-5-7-13-22;1-28(2)21-12-5-3-8-16(21)17-14-15-23-24(25(17)28)19-10-7-11-20-26(19)29(23)22-13-6-4-9-18(22)27(20)30/h5-23H,1-4H3;2*5-21H,1-4H3;3-15H,1-2H3.

What are the key properties of 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene?

4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene has a molecular weight of 1862.43 g/mol, XLogP of 35.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaen-22-one;4,4,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;11,11,22,22-tetramethyl-25-phenyl-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,23,25-dodecaene;14,14,25,25-tetramethyl-28-phenyl-18-azaoctacyclo[16.11.1.15,9.02,17.04,15.019,24.026,30.013,31]hentriaconta-1(30),2,4(15),5,7,9(31),10,12,16,19,21,23,26,28-tetradecaene is sourced from PubChem (CID 160674960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).