9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C63H46N4O — CID 130353429

IUPAC9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C)cc1-c1ccc(-c2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C63H46N4O/c1-43-39-61(44(2)38-55(43)46-30-28-45(29-31-46)48-32-35-58-62(40-48)68-63(64-58)47-18-8-3-9-19-47)67-59-36-33-53(65(49-20-10-4-11-21-49)50-22-12-5-13-23-50)41-56(59)57-42-54(34-37-60(57)67)66(51-24-14-6-15-25-51)52-26-16-7-17-27-52/h3-42H,1-2H3
InChIKeyXTKWSJTUGUTBFS-UHFFFAOYSA-N
MW875.09 g/mol
LogP17.48
Rot. Bonds10

About 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 130353429) has the molecular formula C63H46N4O and a molecular weight of 875.09 g/mol. Its IUPAC name is 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID130353429
Molecular FormulaC63H46N4O
Molecular Weight875.09 g/mol
Exact Mass874.37
IUPAC Name9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C)cc1-c1ccc(-c2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C63H46N4O/c1-43-39-61(44(2)38-55(43)46-30-28-45(29-31-46)48-32-35-58-62(40-48)68-63(64-58)47-18-8-3-9-19-47)67-59-36-33-53(65(49-20-10-4-11-21-49)50-22-12-5-13-23-50)41-56(59)57-42-54(34-37-60(57)67)66(51-24-14-6-15-25-51)52-26-16-7-17-27-52/h3-42H,1-2H3
InChIKeyXTKWSJTUGUTBFS-UHFFFAOYSA-N
XLogP17.48
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228630
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 118630120
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-carbazol-9-yl-2,5-dimethyl-N-phenylaniline
CID 59500975
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 59500988
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796
N,4-diphenyl-N-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)naphtho[2,1-b][1]benzofuran-6-yl]phenyl]aniline
CID 171754733
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713
9-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,5-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
CID 130354134
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 167124844

Frequently Asked Questions

What is the IUPAC name of 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 130353429) is 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C)cc1-c1ccc(-c2ccc3nc(-c4ccccc4)oc3c2)cc1.
What is the InChIKey of 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is XTKWSJTUGUTBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N4O/c1-43-39-61(44(2)38-55(43)46-30-28-45(29-31-46)48-32-35-58-62(40-48)68-63(64-58)47-18-8-3-9-19-47)67-59-36-33-53(65(49-20-10-4-11-21-49)50-22-12-5-13-23-50)41-56(59)57-42-54(34-37-60(57)67)66(51-24-14-6-15-25-51)52-26-16-7-17-27-52/h3-42H,1-2H3.
What are the key properties of 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 875.09 g/mol, XLogP of 17.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-dimethyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 130353429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).