benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene

C109H84N18OS3 — CID 158300410

About benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene

benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene (PubChem CID 158300410) has the molecular formula C109H84N18OS3 and a molecular weight of 1758.20 g/mol. Its IUPAC name is benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene.

Molecular Properties

• Compound Name: benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
• PubChem CID: 158300410
• Molecular Formula: C109H84N18OS3
• Molecular Weight: 1758.20 g/mol
• Exact Mass: 1756.62
• IUPAC Name: benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
• SMILES: c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)cnc1ccccc12.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cc3nccnc3cc2n1.c1cnccn1.c1cncnc1.c1csc(-c2cccs2)c1
• InChI: InChI=1S/C13H9N.C13H12.2C12H8N2.C12H9NO.C12H9NS.C10H6N4.C8H6S2.C5H5N.3C4H4N2/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-12-8-6-10-9(5-7(8)11-1)13-3-4-14-10;1-3-7(9-5-1)8-4-2-6-10-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h1-9H;1-10H,11H2;2*1-8H;2*1-8,13H;1-6H;1-6H;1-5H;3*1-4H
• InChIKey: GMKWZJWJMJXWGZ-UHFFFAOYSA-N
• XLogP: 27.22
• TPSA: 239.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 3
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.20
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'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 benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?

The IUPAC name of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene (CID 158300410) is benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene.

What is the SMILES notation for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?

The canonical SMILES for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene is c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)cnc1ccccc12.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cc3nccnc3cc2n1.c1cnccn1.c1cncnc1.c1csc(-c2cccs2)c1.

What is the InChIKey of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?

The InChIKey is GMKWZJWJMJXWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C13H12.2C12H8N2.C12H9NO.C12H9NS.C10H6N4.C8H6S2.C5H5N.3C4H4N2/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-12-8-6-10-9(5-7(8)11-1)13-3-4-14-10;1-3-7(9-5-1)8-4-2-6-10-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h1-9H;1-10H,11H2;2*1-8H;2*1-8,13H;1-6H;1-6H;1-5H;3*1-4H.

What are the key properties of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?

benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene has a molecular weight of 1758.20 g/mol, XLogP of 27.22, 3 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene is sourced from PubChem (CID 158300410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).