12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole

C59H42N4 — CID 67700976

IUPAC12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole
SMILESCC1(C)C2=C(C=CC3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4N(c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)C23)c2ccccc21
InChIInChI=1S/C59H42N4/c1-59(2)50-22-12-9-19-43(50)45-31-32-46-49-36-40(39-27-33-53-48(35-39)44-20-11-14-24-52(44)62(53)41-17-7-4-8-18-41)28-34-54(49)63(57(46)55(45)59)42-29-25-38(26-30-42)58-60-51-23-13-10-21-47(51)56(61-58)37-15-5-3-6-16-37/h3-36,46,57H,1-2H3
InChIKeyCBXMZUXGJQZRAT-UHFFFAOYSA-N
MW807.01 g/mol
LogP14.65
Rot. Bonds5

About 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole

12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole (PubChem CID 67700976) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole.

Molecular Properties

Compound Name12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole
PubChem CID67700976
Molecular FormulaC59H42N4
Molecular Weight807.01 g/mol
Exact Mass806.34
IUPAC Name12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole
SMILESCC1(C)C2=C(C=CC3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4N(c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)C23)c2ccccc21
InChIInChI=1S/C59H42N4/c1-59(2)50-22-12-9-19-43(50)45-31-32-46-49-36-40(39-27-33-53-48(35-39)44-20-11-14-24-52(44)62(53)41-17-7-4-8-18-41)28-34-54(49)63(57(46)55(45)59)42-29-25-38(26-30-42)58-60-51-23-13-10-21-47(51)56(61-58)37-15-5-3-6-16-37/h3-36,46,57H,1-2H3
InChIKeyCBXMZUXGJQZRAT-UHFFFAOYSA-N
XLogP14.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
3-(9,9-dimethylfluoren-4-yl)-9-phenyl-6-(4-phenylquinazolin-2-yl)carbazole
CID 145327894
3-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]-9-phenylcarbazole
CID 146435061
11-phenyl-3-(9-phenylcarbazol-3-yl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 67701976
3-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067272
3-(2,4-diphenylquinazolin-7-yl)-9-(4-phenylphenyl)carbazole
CID 145159167
3-[9-(4-methylphenyl)carbazol-2-yl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129286
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635654
9,9-diphenyl-10-[4-[9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazol-3-yl]phenyl]acridine
CID 163970160
3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 155120354
10-(9,9-dimethyl-10-phenylacridin-2-yl)-7-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[c]carbazole
CID 134431272

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole?
The IUPAC name of 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole (CID 67700976) is 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole.
What is the SMILES notation for 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole?
The canonical SMILES for 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole is CC1(C)C2=C(C=CC3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4N(c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)C23)c2ccccc21.
What is the InChIKey of 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole?
The InChIKey is CBXMZUXGJQZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N4/c1-59(2)50-22-12-9-19-43(50)45-31-32-46-49-36-40(39-27-33-53-48(35-39)44-20-11-14-24-52(44)62(53)41-17-7-4-8-18-41)28-34-54(49)63(57(46)55(45)59)42-29-25-38(26-30-42)58-60-51-23-13-10-21-47(51)56(61-58)37-15-5-3-6-16-37/h3-36,46,57H,1-2H3.
What are the key properties of 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole?
12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole has a molecular weight of 807.01 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-(9-phenylcarbazol-3-yl)-11-[4-(4-phenylquinazolin-2-yl)phenyl]-6a,11a-dihydroindeno[2,1-a]carbazole is sourced from PubChem (CID 67700976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).