7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene

C76H60 — CID 159930088

IUPAC7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene
SMILESCc1cc2c(cc1C)-c1cccc3cccc-2c13.Cc1cc2c3ccccc3c3ccccc3c2cc1C.Cc1ccc2c(c1C)-c1cccc3cccc-2c13.Cc1ccc2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/2C20H16.2C18H14/c1-13-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20(19)12-14(13)2;1-13-11-12-19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20(19)14(13)2;1-11-9-16-14-7-3-5-13-6-4-8-15(18(13)14)17(16)10-12(11)2;1-11-9-10-15-14-7-3-5-13-6-4-8-16(18(13)14)17(15)12(11)2/h2*3-12H,1-2H3;2*3-10H,1-2H3
InChIKeyNZNJGBQSEHUAEV-UHFFFAOYSA-N
MW973.32 g/mol
LogP21.73
Rot. Bonds

About 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene

7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene (PubChem CID 159930088) has the molecular formula C76H60 and a molecular weight of 973.32 g/mol. Its IUPAC name is 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene.

Molecular Properties

Compound Name7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene
PubChem CID159930088
Molecular FormulaC76H60
Molecular Weight973.32 g/mol
Exact Mass972.47
IUPAC Name7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene
SMILESCc1cc2c(cc1C)-c1cccc3cccc-2c13.Cc1cc2c3ccccc3c3ccccc3c2cc1C.Cc1ccc2c(c1C)-c1cccc3cccc-2c13.Cc1ccc2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/2C20H16.2C18H14/c1-13-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20(19)12-14(13)2;1-13-11-12-19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20(19)14(13)2;1-11-9-16-14-7-3-5-13-6-4-8-15(18(13)14)17(16)10-12(11)2;1-11-9-10-15-14-7-3-5-13-6-4-8-16(18(13)14)17(15)12(11)2/h2*3-12H,1-2H3;2*3-10H,1-2H3
InChIKeyNZNJGBQSEHUAEV-UHFFFAOYSA-N
XLogP21.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.32
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyloctacyclo[13.12.2.116,20.02,7.08,28.09,14.025,29.024,30]triaconta-1(27),2(7),3,5,8(28),9,11,13,15(29),16,18,20(30),21,23,25-pentadecaene
CID 163413435
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
1,2-dimethyltriphenylene;ethane
CID 145144770
1-[1-(2-phenanthren-1-ylphenyl)naphthalen-2-yl]picene
CID 166133840
1-(2-methylphenyl)picene
CID 173138076
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
1,3-dimethyl-2-naphthalen-1-ylphenanthrene
CID 15440758
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
CID 158817490
ethane;fluoranthene;triphenylene
CID 160720447
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 123316224
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene?
The IUPAC name of 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene (CID 159930088) is 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene.
What is the SMILES notation for 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene?
The canonical SMILES for 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene is Cc1cc2c(cc1C)-c1cccc3cccc-2c13.Cc1cc2c3ccccc3c3ccccc3c2cc1C.Cc1ccc2c(c1C)-c1cccc3cccc-2c13.Cc1ccc2c3ccccc3c3ccccc3c2c1C.
What is the InChIKey of 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene?
The InChIKey is NZNJGBQSEHUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16.2C18H14/c1-13-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20(19)12-14(13)2;1-13-11-12-19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20(19)14(13)2;1-11-9-16-14-7-3-5-13-6-4-8-15(18(13)14)17(16)10-12(11)2;1-11-9-10-15-14-7-3-5-13-6-4-8-16(18(13)14)17(15)12(11)2/h2*3-12H,1-2H3;2*3-10H,1-2H3.
What are the key properties of 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene?
7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene has a molecular weight of 973.32 g/mol, XLogP of 21.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene is sourced from PubChem (CID 159930088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).