1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene

C60H64O2 — CID 177454331

IUPAC1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
SMILESCOc1c(OC)c(-c2cc3ccccc3cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2c1-c1cc2ccccc2cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H64O2/c1-57(2,3)43-27-41(28-44(35-43)58(4,5)6)49-31-37-21-15-17-23-39(37)33-51(49)53-47-25-19-20-26-48(47)54(56(62-14)55(53)61-13)52-34-40-24-18-16-22-38(40)32-50(52)42-29-45(59(7,8)9)36-46(30-42)60(10,11)12/h15-36H,1-14H3
InChIKeyPKRLTIXVYJMUSO-UHFFFAOYSA-N
MW817.17 g/mol
LogP17.02
Rot. Bonds6

About 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene

1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene (PubChem CID 177454331) has the molecular formula C60H64O2 and a molecular weight of 817.17 g/mol. Its IUPAC name is 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene.

Molecular Properties

Compound Name1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
PubChem CID177454331
Molecular FormulaC60H64O2
Molecular Weight817.17 g/mol
Exact Mass816.49
IUPAC Name1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
SMILESCOc1c(OC)c(-c2cc3ccccc3cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2c1-c1cc2ccccc2cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H64O2/c1-57(2,3)43-27-41(28-44(35-43)58(4,5)6)49-31-37-21-15-17-23-39(37)33-51(49)53-47-25-19-20-26-48(47)54(56(62-14)55(53)61-13)52-34-40-24-18-16-22-38(40)32-50(52)42-29-45(59(7,8)9)36-46(30-42)60(10,11)12/h15-36H,1-14H3
InChIKeyPKRLTIXVYJMUSO-UHFFFAOYSA-N
XLogP17.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.17
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[6-(3,5-ditert-butylphenyl)-2-methoxy-3-phenylphenyl]phosphane
CID 175124243
3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-2-(4-tert-butylphenyl)-1H-benzo[f]indole
CID 177289637
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
9-[3-methoxy-4-[2-methoxy-3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 154996191
11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione
CID 102040458
2-methoxy-1-(2-methoxy-3-naphthalen-2-ylnaphthalen-1-yl)-3-naphthalen-2-ylnaphthalene
CID 10531028
3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282384
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
18-tert-butyl-3,10-bis(3,5-ditert-butylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene
CID 156677028
[1-[2-(3,5-ditert-butyl-4-methoxyphenyl)naphthalen-1-yl]naphthalen-2-yl]phosphane
CID 155147385
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123373194

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene?
The IUPAC name of 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene (CID 177454331) is 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene.
What is the SMILES notation for 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene?
The canonical SMILES for 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene is COc1c(OC)c(-c2cc3ccccc3cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2c1-c1cc2ccccc2cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene?
The InChIKey is PKRLTIXVYJMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64O2/c1-57(2,3)43-27-41(28-44(35-43)58(4,5)6)49-31-37-21-15-17-23-39(37)33-51(49)53-47-25-19-20-26-48(47)54(56(62-14)55(53)61-13)52-34-40-24-18-16-22-38(40)32-50(52)42-29-45(59(7,8)9)36-46(30-42)60(10,11)12/h15-36H,1-14H3.
What are the key properties of 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene?
1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene has a molecular weight of 817.17 g/mol, XLogP of 17.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene is sourced from PubChem (CID 177454331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).