2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene

C75H62 — CID 145204027

IUPAC2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene
SMILESCCC(C)C.Cc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C26H18.C25H18.C19H14.C5H12/c1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-17-10-12-18(13-11-17)19-14-15-24-22-8-3-2-6-20(22)21-7-4-5-9-23(21)25(24)16-19;1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-4-5(2)3/h2-16H,1H3;2-16H,1H3;2-12H,1H3;5H,4H2,1-3H3
InChIKeyLYTVXDZAIDHTTK-UHFFFAOYSA-N
MW963.32 g/mol
LogP20.97
Rot. Bonds2

About 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene

2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene (PubChem CID 145204027) has the molecular formula C75H62 and a molecular weight of 963.32 g/mol. Its IUPAC name is 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene.

Molecular Properties

Compound Name2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene
PubChem CID145204027
Molecular FormulaC75H62
Molecular Weight963.32 g/mol
Exact Mass962.49
IUPAC Name2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene
SMILESCCC(C)C.Cc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C26H18.C25H18.C19H14.C5H12/c1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-17-10-12-18(13-11-17)19-14-15-24-22-8-3-2-6-20(22)21-7-4-5-9-23(21)25(24)16-19;1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-4-5(2)3/h2-16H,1H3;2-16H,1H3;2-12H,1H3;5H,4H2,1-3H3
InChIKeyLYTVXDZAIDHTTK-UHFFFAOYSA-N
XLogP20.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.32
LogP ≤ 520.97
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

8'-[3-(3-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-ylphenyl)phenyl]spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]
CID 123626063
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
CID 142294433
CID 142294433
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998
2-[9-(4-methylphenyl)-9-naphthalen-1-yl-7-triphenylen-2-ylfluoren-2-yl]triphenylene
CID 58795272
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
2-[9,9-bis(4-methylphenyl)-7-triphenylen-2-ylfluoren-2-yl]triphenylene
CID 58795241
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2',7'-dimethyl-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170421373
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
2-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran
CID 146397383

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene?
The IUPAC name of 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene (CID 145204027) is 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene.
What is the SMILES notation for 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene?
The canonical SMILES for 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene is CCC(C)C.Cc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene?
The InChIKey is LYTVXDZAIDHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18.C25H18.C19H14.C5H12/c1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-17-10-12-18(13-11-17)19-14-15-24-22-8-3-2-6-20(22)21-7-4-5-9-23(21)25(24)16-19;1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-4-5(2)3/h2-16H,1H3;2-16H,1H3;2-12H,1H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene?
2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene has a molecular weight of 963.32 g/mol, XLogP of 20.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene is sourced from PubChem (CID 145204027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).