24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene

C64H38N4 — CID 154992178

About 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene

24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene (PubChem CID 154992178) has the molecular formula C64H38N4 and a molecular weight of 863.04 g/mol. Its IUPAC name is 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene.

Molecular Properties

• Compound Name: 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene
• PubChem CID: 154992178
• Molecular Formula: C64H38N4
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.31
• IUPAC Name: 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene
• SMILES: c1ccc(-n2c3ccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8ccccc8c8c9ccccc9cn78)c65)c4)cc3c3cc4c(cc32)c2ccccc2c2c3ccccc3cn42)cc1
• InChI: InChI=1S/C64H38N4/c1-2-18-43(19-3-1)67-57-31-29-40(34-53(57)55-35-59-54(36-60(55)67)47-23-8-10-26-50(47)62-45-21-6-5-16-42(45)38-66(59)62)39-17-14-20-44(33-39)68-56-28-13-12-24-48(56)52-30-32-58-61(64(52)68)49-25-9-11-27-51(49)63-46-22-7-4-15-41(46)37-65(58)63/h1-38H
• InChIKey: WJIQDUYHRAOBMF-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.04
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene?

The IUPAC name of 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene (CID 154992178) is 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene.

What is the SMILES notation for 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene?

The canonical SMILES for 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene is c1ccc(-n2c3ccc(-c4cccc(-n5c6ccccc6c6ccc7c(c8ccccc8c8c9ccccc9cn78)c65)c4)cc3c3cc4c(cc32)c2ccccc2c2c3ccccc3cn42)cc1.

What is the InChIKey of 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene?

The InChIKey is WJIQDUYHRAOBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4/c1-2-18-43(19-3-1)67-57-31-29-40(34-53(57)55-35-59-54(36-60(55)67)47-23-8-10-26-50(47)62-45-21-6-5-16-42(45)38-66(59)62)39-17-14-20-44(33-39)68-56-28-13-12-24-48(56)52-30-32-58-61(64(52)68)49-25-9-11-27-51(49)63-46-22-7-4-15-41(46)37-65(58)63/h1-38H.

What are the key properties of 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene?

24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene has a molecular weight of 863.04 g/mol, XLogP of 16.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3-(2,19-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]-20-phenyl-2,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21(26),22,24-tridecaene is sourced from PubChem (CID 154992178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).