3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C51H44N2 — CID 177269832

IUPAC3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5c(cc4-c4ccccc4)C(C)(C)C(C)(C)C5(C)C)ccc32)c([2H])c1[2H]
InChIInChI=1S/C51H44N2/c1-49(2)42-31-39(33-17-9-7-10-18-33)48(32-43(42)50(3,4)51(49,5)6)53-45-24-16-14-22-38(45)41-30-35(26-28-47(41)53)34-25-27-46-40(29-34)37-21-13-15-23-44(37)52(46)36-19-11-8-12-20-36/h7-32H,1-6H3/i8D,11D,12D,19D,20D
InChIKeyCCNRKOHUEDEORM-YUWQVECOSA-N
MW689.96 g/mol
LogP13.81
Rot. Bonds4

About 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177269832) has the molecular formula C51H44N2 and a molecular weight of 689.96 g/mol. Its IUPAC name is 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

Compound Name3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
PubChem CID177269832
Molecular FormulaC51H44N2
Molecular Weight689.96 g/mol
Exact Mass689.38
IUPAC Name3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5c(cc4-c4ccccc4)C(C)(C)C(C)(C)C5(C)C)ccc32)c([2H])c1[2H]
InChIInChI=1S/C51H44N2/c1-49(2)42-31-39(33-17-9-7-10-18-33)48(32-43(42)50(3,4)51(49,5)6)53-45-24-16-14-22-38(45)41-30-35(26-28-47(41)53)34-25-27-46-40(29-34)37-21-13-15-23-44(37)52(46)36-19-11-8-12-20-36/h7-32H,1-6H3/i8D,11D,12D,19D,20D
InChIKeyCCNRKOHUEDEORM-YUWQVECOSA-N
XLogP13.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1,1,2,2,3,3-hexamethyl-6-(3-phenylphenyl)inden-5-yl]-9-naphthalen-1-ylcarbazole
CID 170567805
1,1,2,2,3,3-hexamethyl-9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]cyclopenta[b]carbazole
CID 126598422
2',7'-bis[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 58510568
3-(6-bromo-1,1,2,2,3,3-hexamethylinden-5-yl)-9-phenylcarbazole
CID 170567721
9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 168748887
6-[9-(3,5-diphenylphenyl)carbazol-3-yl]-1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazole
CID 126598868
2-(1,1,2,2,3,3-hexamethyl-6-triphenylen-2-ylinden-5-yl)-9-phenylcarbazole
CID 177269722
2,3,5,6-tetradeuterio-N-(4-phenylphenyl)-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165384132
9-(2,3,4,5,6-pentadeuteriophenyl)-3-(4-phenylcarbazol-9-yl)carbazole
CID 171458755
6-[3-(1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazol-6-yl)phenyl]-1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazole
CID 126598816
6-[4-(1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazol-6-yl)phenyl]-1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazole
CID 126598851
2-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 171414552

Frequently Asked Questions

What is the IUPAC name of 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The IUPAC name of 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177269832) is 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.
What is the SMILES notation for 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The canonical SMILES for 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5c(cc4-c4ccccc4)C(C)(C)C(C)(C)C5(C)C)ccc32)c([2H])c1[2H].
What is the InChIKey of 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The InChIKey is CCNRKOHUEDEORM-YUWQVECOSA-N. The full InChI is InChI=1S/C51H44N2/c1-49(2)42-31-39(33-17-9-7-10-18-33)48(32-43(42)50(3,4)51(49,5)6)53-45-24-16-14-22-38(45)41-30-35(26-28-47(41)53)34-25-27-46-40(29-34)37-21-13-15-23-44(37)52(46)36-19-11-8-12-20-36/h7-32H,1-6H3/i8D,11D,12D,19D,20D.
What are the key properties of 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 689.96 g/mol, XLogP of 13.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177269832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).