tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)

C393H348IrN21O30S3 — CID 140604962

IUPACtris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)
SMILESO=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C131H116N7O10S.Ir/c3*139-131(95-65-66-110(132-87-95)128-85-94-39-1-26-64-127(94)149-128)148-90-91-79-96(146-88-92-81-123(140-73-33-27-67-133-111-52-14-2-40-98(111)99-41-3-15-53-112(99)133)129(144-77-37-31-71-137-119-60-22-10-48-106(119)107-49-11-23-61-120(107)137)124(82-92)141-74-34-28-68-134-113-54-16-4-42-100(113)101-43-5-17-55-114(101)134)86-97(80-91)147-89-93-83-125(142-75-35-29-69-135-115-56-18-6-44-102(115)103-45-7-19-57-116(103)135)130(145-78-38-32-72-138-121-62-24-12-50-108(121)109-51-13-25-63-122(109)138)126(84-93)143-76-36-30-70-136-117-58-20-8-46-104(117)105-47-9-21-59-118(105)136;/h3*1-26,39-66,79-84,86-87H,27-38,67-78,88-90H2;/q3*-1;+3
InChIKeySKPXVKHLNRAUCB-UHFFFAOYSA-N
MW6133.64 g/mol
LogP96.24
Rot. Bonds138

About tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)

tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) (PubChem CID 140604962) has the molecular formula C393H348IrN21O30S3 and a molecular weight of 6133.64 g/mol. Its IUPAC name is tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+).

Molecular Properties

Compound Nametris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)
PubChem CID140604962
Molecular FormulaC393H348IrN21O30S3
Molecular Weight6133.64 g/mol
Exact Mass6129.51
IUPAC Nametris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)
SMILESO=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C131H116N7O10S.Ir/c3*139-131(95-65-66-110(132-87-95)128-85-94-39-1-26-64-127(94)149-128)148-90-91-79-96(146-88-92-81-123(140-73-33-27-67-133-111-52-14-2-40-98(111)99-41-3-15-53-112(99)133)129(144-77-37-31-71-137-119-60-22-10-48-106(119)107-49-11-23-61-120(107)137)124(82-92)141-74-34-28-68-134-113-54-16-4-42-100(113)101-43-5-17-55-114(101)134)86-97(80-91)147-89-93-83-125(142-75-35-29-69-135-115-56-18-6-44-102(115)103-45-7-19-57-116(103)135)130(145-78-38-32-72-138-121-62-24-12-50-108(121)109-51-13-25-63-122(109)138)126(84-93)143-76-36-30-70-136-117-58-20-8-46-104(117)105-47-9-21-59-118(105)136;/h3*1-26,39-66,79-84,86-87H,27-38,67-78,88-90H2;/q3*-1;+3
InChIKeySKPXVKHLNRAUCB-UHFFFAOYSA-N
XLogP96.24
TPSA427.83 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds138
Heavy Atoms448
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006133.64
LogP ≤ 596.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) with MolForge

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Related Compounds

9-[4-[2,3-bis(4-carbazol-9-ylbutoxy)-5-[[3-methyl-5-[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]butyl]carbazole
CID 59270967
[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
CID 102185351
bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate
CID 102511121
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
2-[11,14,22,26-tetrakis(4-methylphenyl)-6,8,17,19-tetraoxo-18-[2-[3,4,5-tris(4-carbazol-9-ylbutoxy)benzoyl]oxyethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-7-yl]ethyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate
CID 102348939
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
lithium;alumane;bis([3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methanol);9-(4-bromobutyl)carbazole;hydride;methyl 3,5-bis(4-carbazol-9-ylbutoxy)benzoate;methyl 3,5-dihydroxybenzoate
CID 160978500
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762

Frequently Asked Questions

What is the IUPAC name of tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)?
The IUPAC name of tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) (CID 140604962) is tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+).
What is the SMILES notation for tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)?
The canonical SMILES for tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) is O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.O=C(OCc1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)?
The InChIKey is SKPXVKHLNRAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C131H116N7O10S.Ir/c3*139-131(95-65-66-110(132-87-95)128-85-94-39-1-26-64-127(94)149-128)148-90-91-79-96(146-88-92-81-123(140-73-33-27-67-133-111-52-14-2-40-98(111)99-41-3-15-53-112(99)133)129(144-77-37-31-71-137-119-60-22-10-48-106(119)107-49-11-23-61-120(107)137)124(82-92)141-74-34-28-68-134-113-54-16-4-42-100(113)101-43-5-17-55-114(101)134)86-97(80-91)147-89-93-83-125(142-75-35-29-69-135-115-56-18-6-44-102(115)103-45-7-19-57-116(103)135)130(145-78-38-32-72-138-121-62-24-12-50-108(121)109-51-13-25-63-122(109)138)126(84-93)143-76-36-30-70-136-117-58-20-8-46-104(117)105-47-9-21-59-118(105)136;/h3*1-26,39-66,79-84,86-87H,27-38,67-78,88-90H2;/q3*-1;+3.
What are the key properties of tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)?
tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) has a molecular weight of 6133.64 g/mol, XLogP of 96.24, 138 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+) is sourced from PubChem (CID 140604962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).