12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole

C56H34F2N2O2 — CID 139552942

IUPAC12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole
SMILESCc1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2F)c(C)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C56H34F2N2O2/c1-31-49(37-17-3-9-21-41(37)57)56(60-44-24-12-6-16-34(44)36-28-30-48-52(55(36)60)40-20-8-14-26-46(40)62-48)50(38-18-4-10-22-42(38)58)32(2)53(31)59-43-23-11-5-15-33(43)35-27-29-47-51(54(35)59)39-19-7-13-25-45(39)61-47/h3-30H,1-2H3
InChIKeyJXMMBTLEJZQSBN-UHFFFAOYSA-N
MW804.90 g/mol
LogP15.91
Rot. Bonds4

About 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole

12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 139552942) has the molecular formula C56H34F2N2O2 and a molecular weight of 804.90 g/mol. Its IUPAC name is 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID139552942
Molecular FormulaC56H34F2N2O2
Molecular Weight804.90 g/mol
Exact Mass804.26
IUPAC Name12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole
SMILESCc1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2F)c(C)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C56H34F2N2O2/c1-31-49(37-17-3-9-21-41(37)57)56(60-44-24-12-6-16-34(44)36-28-30-48-52(55(36)60)40-20-8-14-26-46(40)62-48)50(38-18-4-10-22-42(38)58)32(2)53(31)59-43-23-11-5-15-33(43)35-27-29-47-51(54(35)59)39-19-7-13-25-45(39)61-47/h3-30H,1-2H3
InChIKeyJXMMBTLEJZQSBN-UHFFFAOYSA-N
XLogP15.91
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163733802
12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole
CID 142489605
12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-dicyclohexyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 139552930
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679131
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
12-[2-(4-tert-butyl-6-carbazol-9-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 176623225
15-phenanthren-9-yl-12-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 140957579
2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile
CID 167303690
3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
CID 139432764
12-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 118888305

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole (CID 139552942) is 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole is Cc1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2F)c(C)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is JXMMBTLEJZQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2O2/c1-31-49(37-17-3-9-21-41(37)57)56(60-44-24-12-6-16-34(44)36-28-30-48-52(55(36)60)40-20-8-14-26-46(40)62-48)50(38-18-4-10-22-42(38)58)32(2)53(31)59-43-23-11-5-15-33(43)35-27-29-47-51(54(35)59)39-19-7-13-25-45(39)61-47/h3-30H,1-2H3.
What are the key properties of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole?
12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 804.90 g/mol, XLogP of 15.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(2-fluorophenyl)-3,5-dimethylphenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 139552942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).