3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]

C52H33BrN4 — CID 118613534

IUPAC3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]
SMILESBrc1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)-c1ccccc1C31C2=C(CCC=C2)c2ccccc21
InChIInChI=1S/C52H33BrN4/c53-35-26-29-46-41(31-35)39-27-28-45-47(40-22-9-12-25-44(40)52(45)42-23-10-7-20-37(42)38-21-8-11-24-43(38)52)48(39)57(46)36-19-13-18-34(30-36)51-55-49(32-14-3-1-4-15-32)54-50(56-51)33-16-5-2-6-17-33/h1-7,9-20,22-31H,8,21H2
InChIKeyWEGSQRDKFMKSEE-UHFFFAOYSA-N
MW793.77 g/mol
LogP13.16
Rot. Bonds4

About 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]

3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 118613534) has the molecular formula C52H33BrN4 and a molecular weight of 793.77 g/mol. Its IUPAC name is 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]
PubChem CID118613534
Molecular FormulaC52H33BrN4
Molecular Weight793.77 g/mol
Exact Mass792.19
IUPAC Name3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]
SMILESBrc1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)-c1ccccc1C31C2=C(CCC=C2)c2ccccc21
InChIInChI=1S/C52H33BrN4/c53-35-26-29-46-41(31-35)39-27-28-45-47(40-22-9-12-25-44(40)52(45)42-23-10-7-20-37(42)38-21-8-11-24-43(38)52)48(39)57(46)36-19-13-18-34(30-36)51-55-49(32-14-3-1-4-15-32)54-50(56-51)33-16-5-2-6-17-33/h1-7,9-20,22-31H,8,21H2
InChIKeyWEGSQRDKFMKSEE-UHFFFAOYSA-N
XLogP13.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.77
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] with MolForge

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Related Compounds

12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
12'-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014741
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
12'-[3-[4-dibenzofuran-4-yl-6-(6,7-dihydrodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[3,4-dihydrofluorene-9,7'-3,4-dihydroindeno[1,2-a]carbazole]
CID 170091715
12'-[4-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 118613483
12-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 169014822
3'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 154602219
12'-phenyl-3'-(12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]-3'-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253707
7,7-diphenyl-12-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]indeno[1,2-a]carbazole
CID 121343577
12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 130327316
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)-3'-(9-phenylcarbazol-3-yl)spiro[benzo[c]fluorene-7,7'-indeno[1,2-a]carbazole]
CID 118613583
3'-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-12'-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7,7'-spirobi[indeno[1,2-a]carbazole]
CID 118613577

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] (CID 118613534) is 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] is Brc1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)-c1ccccc1C31C2=C(CCC=C2)c2ccccc21.
What is the InChIKey of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]?
The InChIKey is WEGSQRDKFMKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BrN4/c53-35-26-29-46-41(31-35)39-27-28-45-47(40-22-9-12-25-44(40)52(45)42-23-10-7-20-37(42)38-21-8-11-24-43(38)52)48(39)57(46)36-19-13-18-34(30-36)51-55-49(32-14-3-1-4-15-32)54-50(56-51)33-16-5-2-6-17-33/h1-7,9-20,22-31H,8,21H2.
What are the key properties of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]?
3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 793.77 g/mol, XLogP of 13.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 118613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).