28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene

C52H40N2 — CID 89090587

About 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene

28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene (PubChem CID 89090587) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene.

Molecular Properties

• Compound Name: 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene
• PubChem CID: 89090587
• Molecular Formula: C52H40N2
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.32
• IUPAC Name: 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene
• SMILES: CC12c3ccc4c(c3)N(CCC4)c3ccc4c(-c5ccccc5)c5cc(N6CCCc7ccccc76)ccc5c(c4c3)-c3ccc(c1c3)-c1ccccc12
• InChI: InChI=1S/C52H40N2/c1-52-37-21-19-34-15-10-28-54(49(34)30-37)39-23-25-42-45(32-39)51(36-20-24-41(47(52)29-36)40-16-6-7-17-46(40)52)43-26-22-38(31-44(43)50(42)35-12-3-2-4-13-35)53-27-9-14-33-11-5-8-18-48(33)53/h2-8,11-13,16-26,29-32H,9-10,14-15,27-28H2,1H3
• InChIKey: GSKQCFDWTHZMDV-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene?

The IUPAC name of 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene (CID 89090587) is 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene.

What is the SMILES notation for 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene?

The canonical SMILES for 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene is CC12c3ccc4c(c3)N(CCC4)c3ccc4c(-c5ccccc5)c5cc(N6CCCc7ccccc76)ccc5c(c4c3)-c3ccc(c1c3)-c1ccccc12.

What is the InChIKey of 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene?

The InChIKey is GSKQCFDWTHZMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2/c1-52-37-21-19-34-15-10-28-54(49(34)30-37)39-23-25-42-45(32-39)51(36-20-24-41(47(52)29-36)40-16-6-7-17-46(40)52)43-26-22-38(31-44(43)50(42)35-12-3-2-4-13-35)53-27-9-14-33-11-5-8-18-48(33)53/h2-8,11-13,16-26,29-32H,9-10,14-15,27-28H2,1H3.

What are the key properties of 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene?

28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene has a molecular weight of 692.91 g/mol, XLogP of 13.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(3,4-dihydro-2H-quinolin-1-yl)-12-methyl-25-phenyl-20-azanonacyclo[19.10.2.22,5.213,16.04,12.06,11.015,20.024,32.026,31]heptatriaconta-1(32),2,4,6,8,10,13,15,21(33),22,24,26(31),27,29,34,36-hexadecaene is sourced from PubChem (CID 89090587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).