(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol

C27H22O — CID 71733889

IUPAC(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol
SMILESCc1c(CO)c(-c2ccccc2)c(C)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C27H22O/c1-17-24(16-28)25(19-10-4-3-5-11-19)18(2)27-23-15-9-7-13-21(23)20-12-6-8-14-22(20)26(17)27/h3-15,28H,16H2,1-2H3
InChIKeyZDVNLFHRRBRZAK-UHFFFAOYSA-N
MW362.47 g/mol
LogP6.92
Rot. Bonds2

About (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol

(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol (PubChem CID 71733889) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol.

Molecular Properties

Compound Name(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol
PubChem CID71733889
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol
SMILESCc1c(CO)c(-c2ccccc2)c(C)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C27H22O/c1-17-24(16-28)25(19-10-4-3-5-11-19)18(2)27-23-15-9-7-13-21(23)20-12-6-8-14-22(20)26(17)27/h3-15,28H,16H2,1-2H3
InChIKeyZDVNLFHRRBRZAK-UHFFFAOYSA-N
XLogP6.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 141218224
2-methyl-1-phenyltriphenylene
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4,19,23,38-tetramethylnonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),3(20),4,6,8,10,12,14,16,18,23,25,27,29,31,33,35,37-octadecaene-2,21-dione
CID 88563209
2-benzyl-1,4-dimethyl-3-phenylnaphthalene
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31,32-diphenylnonacyclo[16.14.0.02,9.03,8.010,17.011,16.019,30.022,29.023,28]dotriaconta-1(32),2(9),3,5,7,10(17),11,13,15,18,20,22(29),23,25,27,30-hexadecaene
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2-[2-(hydroxymethyl)-3,5-dimethyl-4-phenylphenyl]phenol
CID 174919827
9,10-diphenylanthracene;ethane;9-methyl-10-phenylanthracene
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1-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823
2,3,4,5-tetrakis(hydroxymethyl)-6-phenylphenol
CID 88593001
4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 123196771
3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene
CID 163998014

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol?
The IUPAC name of (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol (CID 71733889) is (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol.
What is the SMILES notation for (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol?
The canonical SMILES for (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol is Cc1c(CO)c(-c2ccccc2)c(C)c2c3ccccc3c3ccccc3c12.
What is the InChIKey of (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol?
The InChIKey is ZDVNLFHRRBRZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O/c1-17-24(16-28)25(19-10-4-3-5-11-19)18(2)27-23-15-9-7-13-21(23)20-12-6-8-14-22(20)26(17)27/h3-15,28H,16H2,1-2H3.
What are the key properties of (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol?
(1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol has a molecular weight of 362.47 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-3-phenyltriphenylen-2-yl)methanol is sourced from PubChem (CID 71733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).