3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole

C46H53N — CID 177289637

IUPAC3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole
SMILESCC(C)(C)c1ccc(-c2[nH]c3cc4ccccc4cc3c2-c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C46H53N/c1-43(2,3)33-19-17-29(18-20-33)42-41(39-25-30-15-13-14-16-31(30)26-40(39)47-42)37-22-21-34(44(4,5)6)28-38(37)32-23-35(45(7,8)9)27-36(24-32)46(10,11)12/h13-28,47H,1-12H3
InChIKeyBLNARZSCOWHZHY-UHFFFAOYSA-N
MW619.94 g/mol
LogP13.51
Rot. Bonds3

About 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole

3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole (PubChem CID 177289637) has the molecular formula C46H53N and a molecular weight of 619.94 g/mol. Its IUPAC name is 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole.

Molecular Properties

Compound Name3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole
PubChem CID177289637
Molecular FormulaC46H53N
Molecular Weight619.94 g/mol
Exact Mass619.42
IUPAC Name3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole
SMILESCC(C)(C)c1ccc(-c2[nH]c3cc4ccccc4cc3c2-c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C46H53N/c1-43(2,3)33-19-17-29(18-20-33)42-41(39-25-30-15-13-14-16-31(30)26-40(39)47-42)37-22-21-34(44(4,5)6)28-38(37)32-23-35(45(7,8)9)27-36(24-32)46(10,11)12/h13-28,47H,1-12H3
InChIKeyBLNARZSCOWHZHY-UHFFFAOYSA-N
XLogP13.51
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.94
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole with MolForge

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Related Compounds

9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 170900903
3-(4-tert-butylphenyl)-2-phenyl-1H-indole
CID 12065981
1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
CID 177454331
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
7,18,41-tris(3,5-ditert-butylphenyl)tetradecacyclo[25.18.2.22,5.129,36.03,23.04,20.06,19.08,17.010,15.024,46.028,42.030,35.043,47.040,48]pentaconta-1(45),2(50),3(23),4(20),5(49),6,8,10,12,14,16,18,21,24(46),25,27(47),28,30,32,34,36(48),37,39,41,43-pentacosaene
CID 153450039
2,10-ditert-butyltetraphenylene
CID 159208403
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
1-(4-tert-butylphenyl)-4-[4-[4-[6-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169238
2,3-bis(4-tert-butylphenyl)-1-iodonaphthalene
CID 141284541
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)naphthalen-1-yl]naphthalene
CID 175769843
3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
CID 123435210

Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole?
The IUPAC name of 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole (CID 177289637) is 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole.
What is the SMILES notation for 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole?
The canonical SMILES for 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole is CC(C)(C)c1ccc(-c2[nH]c3cc4ccccc4cc3c2-c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole?
The InChIKey is BLNARZSCOWHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N/c1-43(2,3)33-19-17-29(18-20-33)42-41(39-25-30-15-13-14-16-31(30)26-40(39)47-42)37-22-21-34(44(4,5)6)28-38(37)32-23-35(45(7,8)9)27-36(24-32)46(10,11)12/h13-28,47H,1-12H3.
What are the key properties of 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole?
3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole has a molecular weight of 619.94 g/mol, XLogP of 13.51, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole is sourced from PubChem (CID 177289637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).