12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole

C48H30N6 — CID 170237861

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)n2)cc1
InChIInChI=1S/C48H30N6/c1-4-16-31(17-5-1)45-50-46(32-18-6-2-7-19-32)52-47(51-45)40-30-33-20-10-11-23-35(33)48(49-40)54-42-27-15-13-25-37(42)39-29-28-38-36-24-12-14-26-41(36)53(43(38)44(39)54)34-21-8-3-9-22-34/h1-30H
InChIKeyBXEZKBZIGBVXHO-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.61
Rot. Bonds5

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 170237861) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole
PubChem CID170237861
Molecular FormulaC48H30N6
Molecular Weight690.81 g/mol
Exact Mass690.25
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)n2)cc1
InChIInChI=1S/C48H30N6/c1-4-16-31(17-5-1)45-50-46(32-18-6-2-7-19-32)52-47(51-45)40-30-33-20-10-11-23-35(33)48(49-40)54-42-27-15-13-25-37(42)39-29-28-38-36-24-12-14-26-41(36)53(43(38)44(39)54)34-21-8-3-9-22-34/h1-30H
InChIKeyBXEZKBZIGBVXHO-UHFFFAOYSA-N
XLogP11.61
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-(3-phenylisoquinolin-1-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 170268448
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122523984
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
11-phenyl-12-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169014169
12-carbazol-9-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385386
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 139342063
11-(4-phenylphenyl)-12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 162362852
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 161432881
12-[4-[4-(3,5-dimethylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 134509772

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole (CID 170237861) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)n2)cc1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole?
The InChIKey is BXEZKBZIGBVXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-4-16-31(17-5-1)45-50-46(32-18-6-2-7-19-32)52-47(51-45)40-30-33-20-10-11-23-35(33)48(49-40)54-42-27-15-13-25-37(42)39-29-28-38-36-24-12-14-26-41(36)53(43(38)44(39)54)34-21-8-3-9-22-34/h1-30H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 690.81 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 170237861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).