N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C54H48N4O2 — CID 21351104

IUPACN-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4c4cc(-c5nc6cc(C(C)(C)C)ccc6o5)ccc43)cc2)cc1
InChIInChI=1S/C54H48N4O2/c1-33-9-17-39(18-10-33)57(40-19-11-34(2)12-20-40)41-21-23-42(24-22-41)58-47-25-13-35(51-55-45-31-37(53(3,4)5)15-27-49(45)59-51)29-43(47)44-30-36(14-26-48(44)58)52-56-46-32-38(54(6,7)8)16-28-50(46)60-52/h9-32H,1-8H3
InChIKeyJILWJFGUXLZZTF-UHFFFAOYSA-N
MW785.00 g/mol
LogP15.08
Rot. Bonds6

About N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 21351104) has the molecular formula C54H48N4O2 and a molecular weight of 785.00 g/mol. Its IUPAC name is N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID21351104
Molecular FormulaC54H48N4O2
Molecular Weight785.00 g/mol
Exact Mass784.38
IUPAC NameN-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4c4cc(-c5nc6cc(C(C)(C)C)ccc6o5)ccc43)cc2)cc1
InChIInChI=1S/C54H48N4O2/c1-33-9-17-39(18-10-33)57(40-19-11-34(2)12-20-40)41-21-23-42(24-22-41)58-47-25-13-35(51-55-45-31-37(53(3,4)5)15-27-49(45)59-51)29-43(47)44-30-36(14-26-48(44)58)52-56-46-32-38(54(6,7)8)16-28-50(46)60-52/h9-32H,1-8H3
InChIKeyJILWJFGUXLZZTF-UHFFFAOYSA-N
XLogP15.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 6768103
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76314762
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
3-methyl-N-{4-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}benzamide
CID 3714544
3-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 15991027
3-Ethyl-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 1626592
1,2-Bis(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)ethene
CID 102253
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 21351104) is N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4c4cc(-c5nc6cc(C(C)(C)C)ccc6o5)ccc43)cc2)cc1.
What is the InChIKey of N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is JILWJFGUXLZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N4O2/c1-33-9-17-39(18-10-33)57(40-19-11-34(2)12-20-40)41-21-23-42(24-22-41)58-47-25-13-35(51-55-45-31-37(53(3,4)5)15-27-49(45)59-51)29-43(47)44-30-36(14-26-48(44)58)52-56-46-32-38(54(6,7)8)16-28-50(46)60-52/h9-32H,1-8H3.
What are the key properties of N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 785.00 g/mol, XLogP of 15.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,6-bis(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 21351104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).