4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C106H74N10O4S2 — CID 161073668

IUPAC4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)[nH]cnc12.Nc1cccc2c1ccc1ccccc12.O=C1c2ccccc2C(=O)C2C=CC=CC12.O=c1[nH]cnc2c1sc1ncccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2nc3c(nc2c1)[nH]c1ccccc13
InChIInChI=1S/C16H10.C14H9N3.C14H11N.C14H10O2.2C14H10.C11H9N3OS.C9H5N3OS/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-10-9(5-1)13-14(16-10)17-12-8-4-3-7-11(12)15-13;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;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;1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-10H;1-8H,(H,16,17);1-9H,15H2;1-10H;2*1-10H;3-4H,1-2H3,(H,12,13,15);1-4H,(H,11,12,13)
InChIKeyUEZDSWUFJIIFCT-UHFFFAOYSA-N
MW1615.96 g/mol
LogP25.52
Rot. Bonds

About 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 161073668) has the molecular formula C106H74N10O4S2 and a molecular weight of 1615.96 g/mol. Its IUPAC name is 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID161073668
Molecular FormulaC106H74N10O4S2
Molecular Weight1615.96 g/mol
Exact Mass1614.53
IUPAC Name4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)[nH]cnc12.Nc1cccc2c1ccc1ccccc12.O=C1c2ccccc2C(=O)C2C=CC=CC12.O=c1[nH]cnc2c1sc1ncccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2nc3c(nc2c1)[nH]c1ccccc13
InChIInChI=1S/C16H10.C14H9N3.C14H11N.C14H10O2.2C14H10.C11H9N3OS.C9H5N3OS/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-10-9(5-1)13-14(16-10)17-12-8-4-3-7-11(12)15-13;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;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;1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-10H;1-8H,(H,16,17);1-9H,15H2;1-10H;2*1-10H;3-4H,1-2H3,(H,12,13,15);1-4H,(H,11,12,13)
InChIKeyUEZDSWUFJIIFCT-UHFFFAOYSA-N
XLogP25.52
TPSA219.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.96
LogP ≤ 525.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

N-[4-[[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026679
N-[4-[2-[5-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190739
N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190741
N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190753
N-[4-[2-[5-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190772
N-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190831
N-[4-[2-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190947
N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190951
N-[4-[2-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190967
N-[4-[2-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58191013
[7-(benzylamino)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)thieno[3,2-b]pyridin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 140163129
N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen
CID 142535888

Frequently Asked Questions

What is the IUPAC name of 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 161073668) is 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)[nH]cnc12.Nc1cccc2c1ccc1ccccc12.O=C1c2ccccc2C(=O)C2C=CC=CC12.O=c1[nH]cnc2c1sc1ncccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2nc3c(nc2c1)[nH]c1ccccc13.
What is the InChIKey of 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is UEZDSWUFJIIFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C14H9N3.C14H11N.C14H10O2.2C14H10.C11H9N3OS.C9H5N3OS/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-10-9(5-1)13-14(16-10)17-12-8-4-3-7-11(12)15-13;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;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;1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-10H;1-8H,(H,16,17);1-9H,15H2;1-10H;2*1-10H;3-4H,1-2H3,(H,12,13,15);1-4H,(H,11,12,13).
What are the key properties of 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 1615.96 g/mol, XLogP of 25.52, 0 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9a-dihydroanthracene-9,10-dione;anthracene;11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;6H-indolo[3,2-b]quinoxaline;phenanthren-1-amine;phenanthrene;pyrene;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 161073668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).