3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene

C100H82 — CID 157157152

IUPAC3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene
SMILESCc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C19H14.2C17H12.2C16H16.C15H12/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-12H,1H3;2*2-10H,1H3;2*4-10H,1-3H3;2-10H,1H3
InChIKeyALYDWIZWPDUUEB-UHFFFAOYSA-N
MW1283.76 g/mol
LogP28.14
Rot. Bonds

About 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene

3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene (PubChem CID 157157152) has the molecular formula C100H82 and a molecular weight of 1283.76 g/mol. Its IUPAC name is 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene.

Molecular Properties

Compound Name3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene
PubChem CID157157152
Molecular FormulaC100H82
Molecular Weight1283.76 g/mol
Exact Mass1282.64
IUPAC Name3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene
SMILESCc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C19H14.2C17H12.2C16H16.C15H12/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-12H,1H3;2*2-10H,1H3;2*4-10H,1-3H3;2-10H,1H3
InChIKeyALYDWIZWPDUUEB-UHFFFAOYSA-N
XLogP28.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.76
LogP ≤ 528.14
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

3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
CID 167628771
9,9-dimethylfluorene;7-methyl-1-(6-methylnaphthalen-2-yl)pyrene
CID 91155116
ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
CID 144670692
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
2-methylnaphthalene;2,9,9-trimethylfluorene
CID 144639676
2-methylanthracene;9-methylanthracene;2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;2-methylphenanthrene;9-methylphenanthrene;9-methyl-10-phenylanthracene;9-(3-methylphenyl)-9-phenylfluorene;9-(4-methylphenyl)-9-phenylfluorene;1-methylpyrene;2-methylpyrene;2-methyl-9,9'-spirobi[fluorene];2-methyltriphenylene
CID 157342498
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,7-dimethylphenanthrene;2,7-dimethyltriphenylene;ethane;1,8,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
CID 159834197
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,6-dimethylnaphthalene;1-methylnaphthalene;2-methylnaphthalene;1,9,9-trimethylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 159508600
1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)pyrene;tris(1-(9,9-dimethylfluoren-2-yl)pyrene);1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-(9,9-dimethyl-7-phenylfluoren-2-yl)pyrene;1-(7,9,9-trimethylfluoren-2-yl)pyrene
CID 159148611
9,9-dimethyl-2-naphthalen-1-ylfluorene;9,9-dimethyl-3-naphthalen-1-ylfluorene;3,6-dimethyl-1-phenylnaphthalene;2-naphthalen-1-ylanthracene;1-naphthalen-2-ylnaphthalene;2-naphthalen-1-ylphenanthrene;1-phenylnaphthalene
CID 158039423
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760

Frequently Asked Questions

What is the IUPAC name of 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene?
The IUPAC name of 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene (CID 157157152) is 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene.
What is the SMILES notation for 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene?
The canonical SMILES for 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene is Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene?
The InChIKey is ALYDWIZWPDUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.2C17H12.2C16H16.C15H12/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-12H,1H3;2*2-10H,1H3;2*4-10H,1-3H3;2-10H,1H3.
What are the key properties of 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene?
3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene has a molecular weight of 1283.76 g/mol, XLogP of 28.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene is sourced from PubChem (CID 157157152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).