4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine

C74H48N2S — CID 177286490

IUPAC4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine
SMILES[2H]c1ccc(-c2cc(-c3cc([2H])c([2H])c([2H])c3)c([2H])c3c4c([2H])cc(N(c5ccc6c(c5)sc5c([2H])c([2H])c([2H])cc56)c5cc([2H])c(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])cc67)cc5[2H])cc4n(-c4cc([2H])c(-c5cc(-c6cc([2H])c([2H])c([2H])c6[2H])cc([2H])c5[2H])c([2H])c4)c23)cc1[2H]
InChIInChI=1S/C74H48N2S/c1-4-17-49(18-5-1)54-24-16-25-55(43-54)51-31-35-59(36-32-51)76-71-47-60(39-41-65(71)70-46-57(50-19-6-2-7-20-50)45-69(74(70)76)52-21-8-3-9-22-52)75(61-40-42-67-66-29-14-15-30-72(66)77-73(67)48-61)58-37-33-53(34-38-58)68-44-56-23-10-11-26-62(56)63-27-12-13-28-64(63)68/h1-48H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,15D,16D,17D,23D,25D,26D,27D,30D,31D,32D,33D,38D,41D,44D,46D
InChIKeyMRGYVEPSPAEOJX-XKZYOHOHSA-N
MW1025.45 g/mol
LogP21.26
Rot. Bonds9

About 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine

4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine (PubChem CID 177286490) has the molecular formula C74H48N2S and a molecular weight of 1025.45 g/mol. Its IUPAC name is 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine.

Molecular Properties

Compound Name4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine
PubChem CID177286490
Molecular FormulaC74H48N2S
Molecular Weight1025.45 g/mol
Exact Mass1024.53
IUPAC Name4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine
SMILES[2H]c1ccc(-c2cc(-c3cc([2H])c([2H])c([2H])c3)c([2H])c3c4c([2H])cc(N(c5ccc6c(c5)sc5c([2H])c([2H])c([2H])cc56)c5cc([2H])c(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])cc67)cc5[2H])cc4n(-c4cc([2H])c(-c5cc(-c6cc([2H])c([2H])c([2H])c6[2H])cc([2H])c5[2H])c([2H])c4)c23)cc1[2H]
InChIInChI=1S/C74H48N2S/c1-4-17-49(18-5-1)54-24-16-25-55(43-54)51-31-35-59(36-32-51)76-71-47-60(39-41-65(71)70-46-57(50-19-6-2-7-20-50)45-69(74(70)76)52-21-8-3-9-22-52)75(61-40-42-67-66-29-14-15-30-72(66)77-73(67)48-61)58-37-33-53(34-38-58)68-44-56-23-10-11-26-62(56)63-27-12-13-28-64(63)68/h1-48H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,15D,16D,17D,23D,25D,26D,27D,30D,31D,32D,33D,38D,41D,44D,46D
InChIKeyMRGYVEPSPAEOJX-XKZYOHOHSA-N
XLogP21.26
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.45
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine with MolForge

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Related Compounds

2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 168759240
N-dibenzothiophen-3-yl-6,8,9-triphenyl-N-triphenylen-2-ylcarbazol-2-amine
CID 177286494
1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine
CID 177286535
N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine
CID 177287318
1,2,3,4-tetradeuterio-9-[4-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2-phenylphenyl)carbazole
CID 177275564
1,2,3,4,5,6,7-heptadeuterio-8-[4,5,6,7,8-pentadeuterio-9-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5-trideuterio-4-(3,5-dideuteriophenyl)phenyl]dibenzothiophen-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 176854244
1,2,3,4-tetradeuterio-9-[4-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275240
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline
CID 129287020
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
1,2,3,4,5,7,8-heptadeuterio-9-[4-dibenzothiophen-3-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292527
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 176637246
9-dibenzothiophen-2-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(3-phenylphenyl)carbazol-2-amine;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-[2-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine;9-(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)carbazol-2-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9-phenyl-N-[3-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-amine
CID 158653624

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine?
The IUPAC name of 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine (CID 177286490) is 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine.
What is the SMILES notation for 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine?
The canonical SMILES for 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine is [2H]c1ccc(-c2cc(-c3cc([2H])c([2H])c([2H])c3)c([2H])c3c4c([2H])cc(N(c5ccc6c(c5)sc5c([2H])c([2H])c([2H])cc56)c5cc([2H])c(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])cc67)cc5[2H])cc4n(-c4cc([2H])c(-c5cc(-c6cc([2H])c([2H])c([2H])c6[2H])cc([2H])c5[2H])c([2H])c4)c23)cc1[2H].
What is the InChIKey of 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine?
The InChIKey is MRGYVEPSPAEOJX-XKZYOHOHSA-N. The full InChI is InChI=1S/C74H48N2S/c1-4-17-49(18-5-1)54-24-16-25-55(43-54)51-31-35-59(36-32-51)76-71-47-60(39-41-65(71)70-46-57(50-19-6-2-7-20-50)45-69(74(70)76)52-21-8-3-9-22-52)75(61-40-42-67-66-29-14-15-30-72(66)77-73(67)48-61)58-37-33-53(34-38-58)68-44-56-23-10-11-26-62(56)63-27-12-13-28-64(63)68/h1-48H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,15D,16D,17D,23D,25D,26D,27D,30D,31D,32D,33D,38D,41D,44D,46D.
What are the key properties of 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine?
4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine has a molecular weight of 1025.45 g/mol, XLogP of 21.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-9-[3,5-dideuterio-4-[2,3-dideuterio-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]-N-[2,5-dideuterio-4-(1,2,3,4,5,6,7,10-octadeuteriophenanthren-9-yl)phenyl]-8-(3,4-dideuteriophenyl)-N-(6,7,8-trideuteriodibenzothiophen-3-yl)-6-(3,4,5-trideuteriophenyl)carbazol-2-amine is sourced from PubChem (CID 177286490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).