3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene

C172H116N4 — CID 158951591

About 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene

3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene (PubChem CID 158951591) has the molecular formula C172H116N4 and a molecular weight of 2238.85 g/mol. Its IUPAC name is 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene
• PubChem CID: 158951591
• Molecular Formula: C172H116N4
• Molecular Weight: 2238.85 g/mol
• Exact Mass: 2236.92
• IUPAC Name: 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene
• SMILES: CC1(C)c2cc3c(cc2-c2ccc4c5cc6ccccc6cc5c5ccccc5c4c21)c1ccccc1n3-c1ccccc1.CC1(C)c2cc3c(cc2-c2ccc4c5ccc6ccccc6c5c5ccccc5c4c21)c1ccccc1n3-c1ccccc1.CC1(C)c2ccccc2-c2cc3c4ccc5c6cc7ccccc7cc6c6ccccc6c5c4n(-c4ccccc4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5c6ccc7ccccc7c6c6ccccc6c5c4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/4C43H29N/c1-43(2)38-25-40-37(30-17-10-11-19-39(30)44(40)28-14-4-3-5-15-28)24-36(38)33-21-20-32-35-23-27-13-7-6-12-26(27)22-34(35)29-16-8-9-18-31(29)41(32)42(33)43;1-43(2)38-19-11-10-17-30(38)36-24-37-33-21-20-32-35-23-27-13-7-6-12-26(27)22-34(35)29-16-8-9-18-31(29)41(32)42(33)44(40(37)25-39(36)43)28-14-4-3-5-15-28;1-43(2)37-25-39-36(29-16-10-11-19-38(29)44(39)27-13-4-3-5-14-27)24-35(37)34-23-22-33-32-21-20-26-12-6-7-15-28(26)40(32)30-17-8-9-18-31(30)41(33)42(34)43;1-43(2)37-19-11-10-16-29(37)35-24-36-34-23-22-33-32-21-20-26-12-6-7-15-28(26)40(32)30-17-8-9-18-31(30)41(33)42(34)44(39(36)25-38(35)43)27-13-4-3-5-14-27/h4*3-25H,1-2H3
• InChIKey: JLMMZDJPFWOIML-UHFFFAOYSA-N
• XLogP: 46.81
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2238.85
LogP ≤ 5	46.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene?

The IUPAC name of 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene (CID 158951591) is 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene.

What is the SMILES notation for 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene?

The canonical SMILES for 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene is CC1(C)c2cc3c(cc2-c2ccc4c5cc6ccccc6cc5c5ccccc5c4c21)c1ccccc1n3-c1ccccc1.CC1(C)c2cc3c(cc2-c2ccc4c5ccc6ccccc6c5c5ccccc5c4c21)c1ccccc1n3-c1ccccc1.CC1(C)c2ccccc2-c2cc3c4ccc5c6cc7ccccc7cc6c6ccccc6c5c4n(-c4ccccc4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5c6ccc7ccccc7c6c6ccccc6c5c4n(-c4ccccc4)c3cc21.

What is the InChIKey of 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene?

The InChIKey is JLMMZDJPFWOIML-UHFFFAOYSA-N. The full InChI is InChI=1S/4C43H29N/c1-43(2)38-25-40-37(30-17-10-11-19-39(30)44(40)28-14-4-3-5-15-28)24-36(38)33-21-20-32-35-23-27-13-7-6-12-26(27)22-34(35)29-16-8-9-18-31(29)41(32)42(33)43;1-43(2)38-19-11-10-17-30(38)36-24-37-33-21-20-32-35-23-27-13-7-6-12-26(27)22-34(35)29-16-8-9-18-31(29)41(32)42(33)44(40(37)25-39(36)43)28-14-4-3-5-15-28;1-43(2)37-25-39-36(29-16-10-11-19-38(29)44(39)27-13-4-3-5-14-27)24-35(37)34-23-22-33-32-21-20-26-12-6-7-15-28(26)40(32)30-17-8-9-18-31(30)41(33)42(34)43;1-43(2)37-19-11-10-16-29(37)35-24-36-34-23-22-33-32-21-20-26-12-6-7-15-28(26)40(32)30-17-8-9-18-31(30)41(33)42(34)44(39(36)25-38(35)43)27-13-4-3-5-14-27/h4*3-25H,1-2H3.

What are the key properties of 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene?

3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene has a molecular weight of 2238.85 g/mol, XLogP of 46.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene is sourced from PubChem (CID 158951591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).