12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole

C59H37N — CID 176780548

IUPAC12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c(c76)-c6ccccc6C8(c6ccccc6)c6ccccc6)c5)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C59H37N/c1-4-15-38(16-5-1)45-31-27-39-30-34-49-46(32-28-40-29-33-48(45)55(39)56(40)49)41-17-14-22-44(37-41)60-54-26-13-11-23-47(54)50-35-36-53-57(58(50)60)51-24-10-12-25-52(51)59(53,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-37H/i1D,4D,5D,15D,16D
InChIKeyZXTTVAZLJNKMBF-KTZHZIRUSA-N
MW764.98 g/mol
LogP15.38
Rot. Bonds5

About 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole

12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole (PubChem CID 176780548) has the molecular formula C59H37N and a molecular weight of 764.98 g/mol. Its IUPAC name is 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole.

Molecular Properties

Compound Name12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole
PubChem CID176780548
Molecular FormulaC59H37N
Molecular Weight764.98 g/mol
Exact Mass764.32
IUPAC Name12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c(c76)-c6ccccc6C8(c6ccccc6)c6ccccc6)c5)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C59H37N/c1-4-15-38(16-5-1)45-31-27-39-30-34-49-46(32-28-40-29-33-48(45)55(39)56(40)49)41-17-14-22-44(37-41)60-54-26-13-11-23-47(54)50-35-36-53-57(58(50)60)51-24-10-12-25-52(51)59(53,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-37H/i1D,4D,5D,15D,16D
InChIKeyZXTTVAZLJNKMBF-KTZHZIRUSA-N
XLogP15.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.98
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7,7-diphenyl-12-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]indeno[1,2-a]carbazole
CID 121343577
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
12-[3-[4-[4-[9-(3,5-diphenylphenyl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl]phenyl]phenyl]-5-phenylphenyl]-7,7-diphenylindeno[1,2-a]carbazole
CID 139407394
9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
12'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 129264506
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
1-[3-[4-(7,7-diphenylbenzo[c]fluoren-3-yl)phenyl]quinoxalin-2-yl]-9-phenylcarbazole
CID 155465753
4-(9,9-diphenylfluoren-3-yl)-15,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965403
12-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 169037030
2,5-bis(7,7-diphenylindeno[1,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572398
7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole
CID 176780512
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424630

Frequently Asked Questions

What is the IUPAC name of 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole?
The IUPAC name of 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole (CID 176780548) is 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole.
What is the SMILES notation for 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole?
The canonical SMILES for 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-n6c7ccccc7c7ccc8c(c76)-c6ccccc6C8(c6ccccc6)c6ccccc6)c5)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole?
The InChIKey is ZXTTVAZLJNKMBF-KTZHZIRUSA-N. The full InChI is InChI=1S/C59H37N/c1-4-15-38(16-5-1)45-31-27-39-30-34-49-46(32-28-40-29-33-48(45)55(39)56(40)49)41-17-14-22-44(37-41)60-54-26-13-11-23-47(54)50-35-36-53-57(58(50)60)51-24-10-12-25-52(51)59(53,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-37H/i1D,4D,5D,15D,16D.
What are the key properties of 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole?
12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole has a molecular weight of 764.98 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-7,7-diphenylindeno[1,2-a]carbazole is sourced from PubChem (CID 176780548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).