12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole

C49H28F2N2O2 — CID 142489605

IUPAC12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2c(F)cccc2F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C49H28F2N2O2/c1-27-25-40(53-38-18-7-3-12-29(38)31-22-24-44-47(49(31)53)33-14-5-9-20-42(33)55-44)34(45-35(50)15-10-16-36(45)51)26-39(27)52-37-17-6-2-11-28(37)30-21-23-43-46(48(30)52)32-13-4-8-19-41(32)54-43/h2-26H,1H3
InChIKeyVODRPWAUEVRBDO-UHFFFAOYSA-N
MW714.77 g/mol
LogP13.93
Rot. Bonds3

About 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole

12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 142489605) has the molecular formula C49H28F2N2O2 and a molecular weight of 714.77 g/mol. Its IUPAC name is 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID142489605
Molecular FormulaC49H28F2N2O2
Molecular Weight714.77 g/mol
Exact Mass714.21
IUPAC Name12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2c(F)cccc2F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C49H28F2N2O2/c1-27-25-40(53-38-18-7-3-12-29(38)31-22-24-44-47(49(31)53)33-14-5-9-20-42(33)55-44)34(45-35(50)15-10-16-36(45)51)26-39(27)52-37-17-6-2-11-28(37)30-21-23-43-46(48(30)52)32-13-4-8-19-41(32)54-43/h2-26H,1H3
InChIKeyVODRPWAUEVRBDO-UHFFFAOYSA-N
XLogP13.93
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 156674049
9-(2-dibenzofuran-1-yl-5-methylphenyl)carbazole
CID 126596660
12-(3-dibenzofuran-2-ylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163673280
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
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
12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole;3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole;2,7-ditert-butyl-9-[3-(2,7-ditert-butylcarbazol-9-yl)-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole;9-[5-(2,6-difluorophenyl)-3-(2,7-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2,7-dimethylcarbazole;9-[5-(2,6-difluorophenyl)-3-(3,6-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole;9-[5-(2,6-difluorophenyl)-3-(2-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-methylcarbazole;9-[5-(2,6-difluorophenyl)-3-(3-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 161390736
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-a]carbazole
CID 146976667
14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140794270
9-(2-carbazol-9-yl-6-isocyanophenyl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 153462890

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole (CID 142489605) is 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole is Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2c(F)cccc2F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is VODRPWAUEVRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F2N2O2/c1-27-25-40(53-38-18-7-3-12-29(38)31-22-24-44-47(49(31)53)33-14-5-9-20-42(33)55-44)34(45-35(50)15-10-16-36(45)51)26-39(27)52-37-17-6-2-11-28(37)30-21-23-43-46(48(30)52)32-13-4-8-19-41(32)54-43/h2-26H,1H3.
What are the key properties of 12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole?
12-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 714.77 g/mol, XLogP of 13.93, 3 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-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 142489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).