N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine

C52H36N2OS — CID 168731546

IUPACN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)cc3)c3ccc4nc(-c5ccccc5)oc4c3)cc21
InChIInChI=1S/C52H36N2OS/c1-52(2)45-22-10-9-17-41(45)42-29-27-37(31-46(42)52)54(38-28-30-47-48(32-38)55-51(53-47)35-15-7-4-8-16-35)36-25-23-34(24-26-36)40-19-12-21-44-43-20-11-18-39(49(43)56-50(40)44)33-13-5-3-6-14-33/h3-32H,1-2H3
InChIKeyKZEAQCVPOZRNRQ-UHFFFAOYSA-N
MW736.94 g/mol
LogP14.97
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine

N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine (PubChem CID 168731546) has the molecular formula C52H36N2OS and a molecular weight of 736.94 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine
PubChem CID168731546
Molecular FormulaC52H36N2OS
Molecular Weight736.94 g/mol
Exact Mass736.25
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)cc3)c3ccc4nc(-c5ccccc5)oc4c3)cc21
InChIInChI=1S/C52H36N2OS/c1-52(2)45-22-10-9-17-41(45)42-29-27-37(31-46(42)52)54(38-28-30-47-48(32-38)55-51(53-47)35-15-7-4-8-16-35)36-25-23-34(24-26-36)40-19-12-21-44-43-20-11-18-39(49(43)56-50(40)44)33-13-5-3-6-14-33/h3-32H,1-2H3
InChIKeyKZEAQCVPOZRNRQ-UHFFFAOYSA-N
XLogP14.97
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-5-amine
CID 168731397
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 163850631
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731432
N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-6-amine
CID 168731607
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731488
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714
9,9-dimethyl-N-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146581624
9,9-dimethyl-N-phenyl-N-[4-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]phenyl]fluoren-2-amine
CID 146581867
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 167128842
3,9-bis[bis(9,9-dimethylfluoren-2-yl)amino]benzo[b]phenalen-7-one;2,7-bis[bis(9,9-dimethylfluoren-2-yl)amino]fluoren-9-one;2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-N,N-bis(9,9-dimethylfluoren-2-yl)-1,3-benzoxazol-6-amine;N-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 159981567
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine (CID 168731546) is N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)cc3)c3ccc4nc(-c5ccccc5)oc4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine?
The InChIKey is KZEAQCVPOZRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2OS/c1-52(2)45-22-10-9-17-41(45)42-29-27-37(31-46(42)52)54(38-28-30-47-48(32-38)55-51(53-47)35-15-7-4-8-16-35)36-25-23-34(24-26-36)40-19-12-21-44-43-20-11-18-39(49(43)56-50(40)44)33-13-5-3-6-14-33/h3-32H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine?
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine has a molecular weight of 736.94 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 168731546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).