11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene

C121H88N2O2S2 — CID 158654155

IUPAC11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene
SMILESO=C1c2ccccc2-c2ccccc21.c1cc[nH]c1.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1cc3ccccc3cc1-2.c1ccc2c(c1)Cc1ccc3cc4ccccc4cc3c1-2.c1ccc2c(c1)Cc1ccc3ccccc3c1-2.c1ccc2cc3c(cc2c1)Cc1cc2ccccc2cc1-3.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C21H14.3C17H12.C13H8O.C4H5N.C4H4O.C4H4S.C3H3NS/c1-3-7-16-12-20-18(9-14(16)5-1)11-19-10-15-6-2-4-8-17(15)13-21(19)20;1-2-6-15-13-20-17(11-14(15)5-1)9-10-18-12-16-7-3-4-8-19(16)21(18)20;1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15;1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;3*1-2-4-5-3-1;1-2-5-3-4-1/h1-10,12-13H,11H2;1-11,13H,12H2;2*1-10H,11H2;1-9,11H,10H2;1-8H;1-5H;2*1-4H;1-3H
InChIKeyIBXOTMCNIWWDSY-UHFFFAOYSA-N
MW1666.18 g/mol
LogP32.44
Rot. Bonds

About 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene

11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158654155) has the molecular formula C121H88N2O2S2 and a molecular weight of 1666.18 g/mol. Its IUPAC name is 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene
PubChem CID158654155
Molecular FormulaC121H88N2O2S2
Molecular Weight1666.18 g/mol
Exact Mass1664.63
IUPAC Name11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene
SMILESO=C1c2ccccc2-c2ccccc21.c1cc[nH]c1.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1cc3ccccc3cc1-2.c1ccc2c(c1)Cc1ccc3cc4ccccc4cc3c1-2.c1ccc2c(c1)Cc1ccc3ccccc3c1-2.c1ccc2cc3c(cc2c1)Cc1cc2ccccc2cc1-3.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C21H14.3C17H12.C13H8O.C4H5N.C4H4O.C4H4S.C3H3NS/c1-3-7-16-12-20-18(9-14(16)5-1)11-19-10-15-6-2-4-8-17(15)13-21(19)20;1-2-6-15-13-20-17(11-14(15)5-1)9-10-18-12-16-7-3-4-8-19(16)21(18)20;1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15;1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;3*1-2-4-5-3-1;1-2-5-3-4-1/h1-10,12-13H,11H2;1-11,13H,12H2;2*1-10H,11H2;1-9,11H,10H2;1-8H;1-5H;2*1-4H;1-3H
InChIKeyIBXOTMCNIWWDSY-UHFFFAOYSA-N
XLogP32.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001666.18
LogP ≤ 532.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene?
The IUPAC name of 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene (CID 158654155) is 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene.
What is the SMILES notation for 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene?
The canonical SMILES for 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene is O=C1c2ccccc2-c2ccccc21.c1cc[nH]c1.c1ccc2c(c1)Cc1c-2ccc2ccccc12.c1ccc2c(c1)Cc1cc3ccccc3cc1-2.c1ccc2c(c1)Cc1ccc3cc4ccccc4cc3c1-2.c1ccc2c(c1)Cc1ccc3ccccc3c1-2.c1ccc2cc3c(cc2c1)Cc1cc2ccccc2cc1-3.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene?
The InChIKey is IBXOTMCNIWWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14.3C17H12.C13H8O.C4H5N.C4H4O.C4H4S.C3H3NS/c1-3-7-16-12-20-18(9-14(16)5-1)11-19-10-15-6-2-4-8-17(15)13-21(19)20;1-2-6-15-13-20-17(11-14(15)5-1)9-10-18-12-16-7-3-4-8-19(16)21(18)20;1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15;1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;3*1-2-4-5-3-1;1-2-5-3-4-1/h1-10,12-13H,11H2;1-11,13H,12H2;2*1-10H,11H2;1-9,11H,10H2;1-8H;1-5H;2*1-4H;1-3H.
What are the key properties of 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene?
11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 1666.18 g/mol, XLogP of 32.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11H-benzo[a]fluorene;11H-benzo[b]fluorene;7H-benzo[c]fluorene;fluoren-9-one;furan;8H-indeno[1,2-a]anthracene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;1H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158654155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).