3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene

C44H25N3S — CID 156514824

About 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene

3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene (PubChem CID 156514824) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
• PubChem CID: 156514824
• Molecular Formula: C44H25N3S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.18
• IUPAC Name: 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
• SMILES: c1ccc2cc3cc4c(cc3cc2c1)nc1c2sc3ccccc3c2cc(-c2ccc(-c3cc5cccnc5c5ccccc35)cc2)n41
• InChI: InChI=1S/C44H25N3S/c1-2-9-29-21-32-24-40-38(23-31(32)20-28(29)8-1)46-44-43-37(34-12-5-6-14-41(34)48-43)25-39(47(40)44)27-17-15-26(16-18-27)36-22-30-10-7-19-45-42(30)35-13-4-3-11-33(35)36/h1-25H
• InChIKey: VQRAFPBQGYODCC-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	12.20
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-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The IUPAC name of 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene (CID 156514824) is 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene.

What is the SMILES notation for 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The canonical SMILES for 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene is c1ccc2cc3cc4c(cc3cc2c1)nc1c2sc3ccccc3c2cc(-c2ccc(-c3cc5cccnc5c5ccccc35)cc2)n41.

What is the InChIKey of 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The InChIKey is VQRAFPBQGYODCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-2-9-29-21-32-24-40-38(23-31(32)20-28(29)8-1)46-44-43-37(34-12-5-6-14-41(34)48-43)25-39(47(40)44)27-17-15-26(16-18-27)36-22-30-10-7-19-45-42(30)35-13-4-3-11-33(35)36/h1-25H.

What are the key properties of 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene has a molecular weight of 627.77 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).