acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline

C159H207N3O — CID 157237131

IUPACacridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2ncccc2c1.c1ccccc1
InChIInChI=1S/C16H10.2C14H10.C13H9N.C13H10.C12H9N.C12H8O.C10H8.C9H7N.C6H6.20C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-5-3-1;20*1-2/h1-10H;2*1-10H;1-9H;1-8H,9H2;1-8,13H;1-8H;1-8H;1-7H;1-6H;20*1-2H3
InChIKeyAUTOVZBQKOGKRU-UHFFFAOYSA-N
MW2176.42 g/mol
LogP53.41
Rot. Bonds

About acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline

acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline (PubChem CID 157237131) has the molecular formula C159H207N3O and a molecular weight of 2176.42 g/mol. Its IUPAC name is acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline.

Molecular Properties

Compound Nameacridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline
PubChem CID157237131
Molecular FormulaC159H207N3O
Molecular Weight2176.42 g/mol
Exact Mass2174.62
IUPAC Nameacridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2ncccc2c1.c1ccccc1
InChIInChI=1S/C16H10.2C14H10.C13H9N.C13H10.C12H9N.C12H8O.C10H8.C9H7N.C6H6.20C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-5-3-1;20*1-2/h1-10H;2*1-10H;1-9H;1-8H,9H2;1-8,13H;1-8H;1-8H;1-7H;1-6H;20*1-2H3
InChIKeyAUTOVZBQKOGKRU-UHFFFAOYSA-N
XLogP53.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms163
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002176.42
LogP ≤ 553.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline?
The IUPAC name of acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline (CID 157237131) is acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline.
What is the SMILES notation for acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline?
The canonical SMILES for acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2ncccc2c1.c1ccccc1.
What is the InChIKey of acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline?
The InChIKey is AUTOVZBQKOGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.2C14H10.C13H9N.C13H10.C12H9N.C12H8O.C10H8.C9H7N.C6H6.20C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-5-3-1;20*1-2/h1-10H;2*1-10H;1-9H;1-8H,9H2;1-8,13H;1-8H;1-8H;1-7H;1-6H;20*1-2H3.
What are the key properties of acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline?
acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline has a molecular weight of 2176.42 g/mol, XLogP of 53.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;anthracene;benzene;9H-carbazole;dibenzofuran;ethane;9H-fluorene;naphthalene;phenanthrene;pyrene;quinoline is sourced from PubChem (CID 157237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).