N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine

C52H34N2O2S — CID 167128906

IUPACN-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4cc6nc(-c7ccccc7)oc6cc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)43-14-8-6-12-37(43)38-24-21-35(27-44(38)52)54(36-22-25-41-40-13-7-9-15-49(40)57-50(41)28-36)34-19-16-31(17-20-34)33-18-23-39-42-29-48-45(30-47(42)55-46(39)26-33)53-51(56-48)32-10-4-3-5-11-32/h3-30H,1-2H3
InChIKeyMVJBLARLJQFIGI-UHFFFAOYSA-N
MW750.92 g/mol
LogP15.21
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine

N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 167128906) has the molecular formula C52H34N2O2S and a molecular weight of 750.92 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine
PubChem CID167128906
Molecular FormulaC52H34N2O2S
Molecular Weight750.92 g/mol
Exact Mass750.23
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4cc6nc(-c7ccccc7)oc6cc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C52H34N2O2S/c1-52(2)43-14-8-6-12-37(43)38-24-21-35(27-44(38)52)54(36-22-25-41-40-13-7-9-15-49(40)57-50(41)28-36)34-19-16-31(17-20-34)33-18-23-39-42-29-48-45(30-47(42)55-46(39)26-33)53-51(56-48)32-10-4-3-5-11-32/h3-30H,1-2H3
InChIKeyMVJBLARLJQFIGI-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

17-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050121
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
CID 171050290
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
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 170776738
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050200
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
9,9-dimethyl-N-(2-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]fluoren-2-amine
CID 167129831
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-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714
N-(9,9-dimethylfluoren-2-yl)-16-phenyl-N-(4-phenylphenyl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050212
N-(9,9-dimethylfluoren-2-yl)-7-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 170722783

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of 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) is N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4cc6nc(-c7ccccc7)oc6cc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is MVJBLARLJQFIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2S/c1-52(2)43-14-8-6-12-37(43)38-24-21-35(27-44(38)52)54(36-22-25-41-40-13-7-9-15-49(40)57-50(41)28-36)34-19-16-31(17-20-34)33-18-23-39-42-29-48-45(30-47(42)55-46(39)26-33)53-51(56-48)32-10-4-3-5-11-32/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-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-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 167128906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).