[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

C33H32O3 — CID 70191420

IUPAC[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cc3-c3ccc(OC(=O)O)cc3)ccc21
InChIInChI=1S/C33H32O3/c1-32(2)18-19-33(3,4)30-21-25(13-17-29(30)32)27-16-12-24(22-8-6-5-7-9-22)20-28(27)23-10-14-26(15-11-23)36-31(34)35/h5-17,20-21H,18-19H2,1-4H3,(H,34,35)
InChIKeyMSGUUVUGYKVZFD-UHFFFAOYSA-N
MW476.62 g/mol
LogP9.09
Rot. Bonds4

About [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (PubChem CID 70191420) has the molecular formula C33H32O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
PubChem CID70191420
Molecular FormulaC33H32O3
Molecular Weight476.62 g/mol
Exact Mass476.24
IUPAC Name[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cc3-c3ccc(OC(=O)O)cc3)ccc21
InChIInChI=1S/C33H32O3/c1-32(2)18-19-33(3,4)30-21-25(13-17-29(30)32)27-16-12-24(22-8-6-5-7-9-22)20-28(27)23-10-14-26(15-11-23)36-31(34)35/h5-17,20-21H,18-19H2,1-4H3,(H,34,35)
InChIKeyMSGUUVUGYKVZFD-UHFFFAOYSA-N
XLogP9.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768152
[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
CID 69130640
3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol
CID 142643192
2,4-diphenyl-N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 167260671
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate
CID 23170694
4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 171735947
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164
1,1,4,4-tetramethyl-6-phenyl-2,3-dihydroanthracene
CID 10470919
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112

Frequently Asked Questions

What is the IUPAC name of [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (CID 70191420) is [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cc3-c3ccc(OC(=O)O)cc3)ccc21.
What is the InChIKey of [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is MSGUUVUGYKVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O3/c1-32(2)18-19-33(3,4)30-21-25(13-17-29(30)32)27-16-12-24(22-8-6-5-7-9-22)20-28(27)23-10-14-26(15-11-23)36-31(34)35/h5-17,20-21H,18-19H2,1-4H3,(H,34,35).
What are the key properties of [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
[4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 476.62 g/mol, XLogP of 9.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70191420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).