N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine

C52H34N2O2S — CID 167129229

IUPACN-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4cccc5oc6cc7nc(-c8ccccc8)oc7cc6c45)cc3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)42-16-8-6-13-37(42)40-27-34(24-26-43(40)52)54(35-23-25-39-38-14-7-9-18-48(38)57-49(39)28-35)33-21-19-31(20-22-33)36-15-10-17-45-50(36)41-29-47-44(30-46(41)55-45)53-51(56-47)32-11-4-3-5-12-32/h3-30H,1-2H3
InChIKeyIIRCBTJRYNYCDM-UHFFFAOYSA-N
MW750.92 g/mol
LogP15.21
Rot. Bonds5

About N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine

N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 167129229) has the molecular formula C52H34N2O2S and a molecular weight of 750.92 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
PubChem CID167129229
Molecular FormulaC52H34N2O2S
Molecular Weight750.92 g/mol
Exact Mass750.23
IUPAC NameN-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4cccc5oc6cc7nc(-c8ccccc8)oc7cc6c45)cc3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)42-16-8-6-13-37(42)40-27-34(24-26-43(40)52)54(35-23-25-39-38-14-7-9-18-48(38)57-49(39)28-35)33-21-19-31(20-22-33)36-15-10-17-45-50(36)41-29-47-44(30-46(41)55-45)53-51(56-47)32-11-4-3-5-12-32/h3-30H,1-2H3
InChIKeyIIRCBTJRYNYCDM-UHFFFAOYSA-N
XLogP15.21
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine
CID 167128906
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine
CID 167127556
N-(9,9-dimethylfluoren-3-yl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128802
N-dibenzothiophen-2-yl-9,9-dimethyl-N,2-diphenylindeno[1,2-f][1,3]benzoxazol-6-amine
CID 172504439
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-5-amine
CID 168731397
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-2-amine
CID 167127808
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-3-amine
CID 167129878
3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 172504242
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine (CID 167129229) is N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4cccc5oc6cc7nc(-c8ccccc8)oc7cc6c45)cc3)c3ccc4c(c3)sc3ccccc34)ccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is IIRCBTJRYNYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2S/c1-52(2)42-16-8-6-13-37(42)40-27-34(24-26-43(40)52)54(35-23-25-39-38-14-7-9-18-48(38)57-49(39)28-35)33-21-19-31(20-22-33)36-15-10-17-45-50(36)41-29-47-44(30-46(41)55-45)53-51(56-47)32-11-4-3-5-12-32/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 750.92 g/mol, XLogP of 15.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 167129229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).