3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile

C43H26N4O2 — CID 164803831

IUPAC3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c(C#N)c3C#N)cc21
InChIInChI=1S/C43H26N4O2/c1-43(2)35-10-4-3-9-31(35)32-16-15-25(22-36(32)43)29-17-18-30(34(24-45)33(29)23-44)26-19-27(41-46-37-11-5-7-13-39(37)48-41)21-28(20-26)42-47-38-12-6-8-14-40(38)49-42/h3-22H,1-2H3
InChIKeyRERRVWHBMXNQNP-UHFFFAOYSA-N
MW630.71 g/mol
LogP10.69
Rot. Bonds4

About 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile

3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile (PubChem CID 164803831) has the molecular formula C43H26N4O2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
PubChem CID164803831
Molecular FormulaC43H26N4O2
Molecular Weight630.71 g/mol
Exact Mass630.21
IUPAC Name3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c(C#N)c3C#N)cc21
InChIInChI=1S/C43H26N4O2/c1-43(2)35-10-4-3-9-31(35)32-16-15-25(22-36(32)43)29-17-18-30(34(24-45)33(29)23-44)26-19-27(41-46-37-11-5-7-13-39(37)48-41)21-28(20-26)42-47-38-12-6-8-14-40(38)49-42/h3-22H,1-2H3
InChIKeyRERRVWHBMXNQNP-UHFFFAOYSA-N
XLogP10.69
TPSA99.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole
CID 164803811
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943
2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile
CID 167132248
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164804030
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
2-[3-(1,3-benzoxazol-2-yl)-5-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-8-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-2-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)phenyl]-1,3-benzoxazole
CID 165111135

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile (CID 164803831) is 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c(C#N)c3C#N)cc21.
What is the InChIKey of 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile?
The InChIKey is RERRVWHBMXNQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O2/c1-43(2)35-10-4-3-9-31(35)32-16-15-25(22-36(32)43)29-17-18-30(34(24-45)33(29)23-44)26-19-27(41-46-37-11-5-7-13-39(37)48-41)21-28(20-26)42-47-38-12-6-8-14-40(38)49-42/h3-22H,1-2H3.
What are the key properties of 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile?
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile has a molecular weight of 630.71 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 164803831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).