1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene

C69H82N4 — CID 123432273

About 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene

1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene (PubChem CID 123432273) has the molecular formula C69H82N4 and a molecular weight of 967.44 g/mol. Its IUPAC name is 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene.

Molecular Properties

• Compound Name: 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene
• PubChem CID: 123432273
• Molecular Formula: C69H82N4
• Molecular Weight: 967.44 g/mol
• Exact Mass: 966.65
• IUPAC Name: 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene
• SMILES: CC1=C(C)C2(C)CCC1(C)c1c3[nH]c(c12)C(C)=c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)=C(c1ccccc1)c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)C(C)=c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)=C3C
• InChI: InChI=1S/C69H82N4/c1-33-54-46-48(64(14)27-25-62(46,12)36(4)38(64)6)56(70-54)34(2)58-50-52(68(18)31-29-66(50,16)40(8)42(68)10)60(72-58)45(44-23-21-20-22-24-44)61-53-51(67(17)30-32-69(53,19)43(11)41(67)9)59(73-61)35(3)57-49-47(55(33)71-57)63(13)26-28-65(49,15)39(7)37(63)5/h20-24,70-73H,25-32H2,1-19H3
• InChIKey: ZFMVPCHUGCPCHV-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 63.16 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.44
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene?

The IUPAC name of 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene (CID 123432273) is 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene.

What is the SMILES notation for 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene?

The canonical SMILES for 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene is CC1=C(C)C2(C)CCC1(C)c1c3[nH]c(c12)C(C)=c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)=C(c1ccccc1)c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)C(C)=c1[nH]c(c2c1C1(C)CCC2(C)C(C)=C1C)=C3C.

What is the InChIKey of 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene?

The InChIKey is ZFMVPCHUGCPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82N4/c1-33-54-46-48(64(14)27-25-62(46,12)36(4)38(64)6)56(70-54)34(2)58-50-52(68(18)31-29-66(50,16)40(8)42(68)10)60(72-58)45(44-23-21-20-22-24-44)61-53-51(67(17)30-32-69(53,19)43(11)41(67)9)59(73-61)35(3)57-49-47(55(33)71-57)63(13)26-28-65(49,15)39(7)37(63)5/h20-24,70-73H,25-32H2,1-19H3.

What are the key properties of 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene?

1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene has a molecular weight of 967.44 g/mol, XLogP of 13.85, 1 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,7,8,9,10,13,16,17,18,19,22,25,26,27,28,34,35,36-nonadecamethyl-31-phenyl-39,40,43,46-tetrazatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2,4,6(11),8,12,14,17,20,22,24(29),26,30,32,35-tetradecaene is sourced from PubChem (CID 123432273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).