2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole

C54H40N6O — CID 140743195

IUPAC2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
SMILESCc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc5c4nc(-n4c6ccccc6c6ccccc64)n5-c4c(C)cccc4C)cc32)nc2ccccc21
InChIInChI=1S/C54H40N6O/c1-33-16-13-17-34(2)51(33)59-46-27-12-8-23-42(46)55-53(59)58-45-26-11-7-22-40(45)41-31-30-37(32-48(41)58)61-49-29-15-28-47-50(49)56-54(60(47)52-35(3)18-14-19-36(52)4)57-43-24-9-5-20-38(43)39-21-6-10-25-44(39)57/h5-32H,1-4H3
InChIKeyKVVXRBMBKLTHJG-UHFFFAOYSA-N
MW788.96 g/mol
LogP13.58
Rot. Bonds6

About 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole

2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole (PubChem CID 140743195) has the molecular formula C54H40N6O and a molecular weight of 788.96 g/mol. Its IUPAC name is 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole.

Molecular Properties

Compound Name2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
PubChem CID140743195
Molecular FormulaC54H40N6O
Molecular Weight788.96 g/mol
Exact Mass788.33
IUPAC Name2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
SMILESCc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc5c4nc(-n4c6ccccc6c6ccccc64)n5-c4c(C)cccc4C)cc32)nc2ccccc21
InChIInChI=1S/C54H40N6O/c1-33-16-13-17-34(2)51(33)59-46-27-12-8-23-42(46)55-53(59)58-45-26-11-7-22-40(45)41-31-30-37(32-48(41)58)61-49-29-15-28-47-50(49)56-54(60(47)52-35(3)18-14-19-36(52)4)57-43-24-9-5-20-38(43)39-21-6-10-25-44(39)57/h5-32H,1-4H3
InChIKeyKVVXRBMBKLTHJG-UHFFFAOYSA-N
XLogP13.58
TPSA54.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-(3-pyridin-2-ylphenoxy)carbazole
CID 177287913
9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 159036462
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
CID 157309979
11-[9-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]carbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411773
9-[1-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methylcarbazole
CID 118041658
11-(1-naphthalen-2-ylbenzimidazol-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118487877
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611437
11-(2,6-dimethylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611418
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610874
7-(1-phenylbenzimidazol-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 118502665
9-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2-[9-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]carbazol-2-yl]oxycarbazole-3-carbonitrile
CID 140906158
3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 157233736

Frequently Asked Questions

What is the IUPAC name of 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?
The IUPAC name of 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole (CID 140743195) is 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole.
What is the SMILES notation for 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?
The canonical SMILES for 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole is Cc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc5c4nc(-n4c6ccccc6c6ccccc64)n5-c4c(C)cccc4C)cc32)nc2ccccc21.
What is the InChIKey of 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?
The InChIKey is KVVXRBMBKLTHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N6O/c1-33-16-13-17-34(2)51(33)59-46-27-12-8-23-42(46)55-53(59)58-45-26-11-7-22-40(45)41-31-30-37(32-48(41)58)61-49-29-15-28-47-50(49)56-54(60(47)52-35(3)18-14-19-36(52)4)57-43-24-9-5-20-38(43)39-21-6-10-25-44(39)57/h5-32H,1-4H3.
What are the key properties of 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole?
2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole has a molecular weight of 788.96 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbazol-9-yl-1-(2,6-dimethylphenyl)benzimidazol-4-yl]oxy-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole is sourced from PubChem (CID 140743195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).