1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene

C127H107N9O3S3 — CID 157499593

About 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene

1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene (PubChem CID 157499593) has the molecular formula C127H107N9O3S3 and a molecular weight of 1903.51 g/mol. Its IUPAC name is 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene.

Molecular Properties

• Compound Name: 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene
• PubChem CID: 157499593
• Molecular Formula: C127H107N9O3S3
• Molecular Weight: 1903.51 g/mol
• Exact Mass: 1901.77
• IUPAC Name: 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene
• SMILES: C.C.C1=CCC=C1.CCC.c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13.c1ccc2c(c1)c1ccccc1c1occc21.c1ccc2c(c1)c1ccccc1c1sccc21.c1ccc2c(c1)c1ccccc1c1scnc21.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1
• InChI: InChI=1S/C18H12N2.C16H10O.C16H10S.C15H9NS.C10H8.C9H7N.C8H6N2.C8H6O.C5H5N.C5H6.C4H4N2.C4H4O.C4H4S.C3H8.2CH4/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18;2*1-2-7-13-11(5-1)12-6-3-4-8-14(12)16-15(13)9-10-17-16;1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1;1-3-2;;/h1-10,19-20H;2*1-10H;1-9H;1-8H;1-7H;1-6H;1-6H;1-5H;1-4H,5H2;1-4H;2*1-4H;3H2,1-2H3;2*1H4
• InChIKey: BYGCODBOFDCONZ-UHFFFAOYSA-N
• XLogP: 37.42
• TPSA: 161.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.51
LogP ≤ 5	37.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The IUPAC name of 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene (CID 157499593) is 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene.

What is the SMILES notation for 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The canonical SMILES for 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene is C.C.C1=CCC=C1.CCC.c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13.c1ccc2c(c1)c1ccccc1c1occc21.c1ccc2c(c1)c1ccccc1c1sccc21.c1ccc2c(c1)c1ccccc1c1scnc21.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.

What is the InChIKey of 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The InChIKey is BYGCODBOFDCONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2.C16H10O.C16H10S.C15H9NS.C10H8.C9H7N.C8H6N2.C8H6O.C5H5N.C5H6.C4H4N2.C4H4O.C4H4S.C3H8.2CH4/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18;2*1-2-7-13-11(5-1)12-6-3-4-8-14(12)16-15(13)9-10-17-16;1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1;1-3-2;;/h1-10,19-20H;2*1-10H;1-9H;1-8H;1-7H;1-6H;1-6H;1-5H;1-4H,5H2;1-4H;2*1-4H;3H2,1-2H3;2*1H4.

What are the key properties of 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene has a molecular weight of 1903.51 g/mol, XLogP of 37.42, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;cyclopenta-1,3-diene;5,11-dihydroindolo[3,2-b]carbazole;furan;methane;naphthalene;phenanthro[9,10-b]furan;phenanthro[9,10-b]thiophene;phenanthro[9,10-d][1,3]thiazole;propane;pyrazine;pyridine;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 157499593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).