4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile

C65H46N4O2 — CID 122609866

IUPAC4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
SMILESCC1(C)Oc2c(c(-n3c4ccc(-c5ccccc5)cc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c(C#N)c(C#N)c2-n2c3ccc(-c4ccccc4)cc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)O1
InChIInChI=1S/C65H46N4O2/c1-63(2)51-23-15-13-21-41(51)43-27-29-45-47-33-39(37-17-9-7-10-18-37)25-31-53(47)68(57(45)55(43)63)59-49(35-66)50(36-67)60(62-61(59)70-65(5,6)71-62)69-54-32-26-40(38-19-11-8-12-20-38)34-48(54)46-30-28-44-42-22-14-16-24-52(42)64(3,4)56(44)58(46)69/h7-34H,1-6H3
InChIKeyADRCHEZEFFHNCL-UHFFFAOYSA-N
MW915.11 g/mol
LogP16.08
Rot. Bonds4

About 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile

4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile (PubChem CID 122609866) has the molecular formula C65H46N4O2 and a molecular weight of 915.11 g/mol. Its IUPAC name is 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
PubChem CID122609866
Molecular FormulaC65H46N4O2
Molecular Weight915.11 g/mol
Exact Mass914.36
IUPAC Name4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
SMILESCC1(C)Oc2c(c(-n3c4ccc(-c5ccccc5)cc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c(C#N)c(C#N)c2-n2c3ccc(-c4ccccc4)cc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)O1
InChIInChI=1S/C65H46N4O2/c1-63(2)51-23-15-13-21-41(51)43-27-29-45-47-33-39(37-17-9-7-10-18-37)25-31-53(47)68(57(45)55(43)63)59-49(35-66)50(36-67)60(62-61(59)70-65(5,6)71-62)69-54-32-26-40(38-19-11-8-12-20-38)34-48(54)46-30-28-44-42-22-14-16-24-52(42)64(3,4)56(44)58(46)69/h7-34H,1-6H3
InChIKeyADRCHEZEFFHNCL-UHFFFAOYSA-N
XLogP16.08
TPSA75.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328709
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
12,12-dimethyl-11-naphthalen-1-yl-8-[9-(3-phenylphenyl)carbazol-3-yl]indeno[2,1-a]carbazole
CID 121344070
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163675425
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
4,5-di(carbazol-9-yl)-3-(12,12-dimethyl-9,10-dihydroindeno[2,1-a]carbazol-11-yl)-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 155064412
8',11'-bis(3-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 118331815
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
12,12-dimethyl-8-(9-naphthalen-2-ylcarbazol-3-yl)-11-phenylindeno[2,1-a]carbazole
CID 121343398

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile?
The IUPAC name of 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile (CID 122609866) is 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile?
The canonical SMILES for 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile is CC1(C)Oc2c(c(-n3c4ccc(-c5ccccc5)cc4c4ccc5c(c43)C(C)(C)c3ccccc3-5)c(C#N)c(C#N)c2-n2c3ccc(-c4ccccc4)cc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)O1.
What is the InChIKey of 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile?
The InChIKey is ADRCHEZEFFHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N4O2/c1-63(2)51-23-15-13-21-41(51)43-27-29-45-47-33-39(37-17-9-7-10-18-37)25-31-53(47)68(57(45)55(43)63)59-49(35-66)50(36-67)60(62-61(59)70-65(5,6)71-62)69-54-32-26-40(38-19-11-8-12-20-38)34-48(54)46-30-28-44-42-22-14-16-24-52(42)64(3,4)56(44)58(46)69/h7-34H,1-6H3.
What are the key properties of 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile?
4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile has a molecular weight of 915.11 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile is sourced from PubChem (CID 122609866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).