iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide

C162H108IrN9O6 — CID 140904380

IUPACiridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCc1cc(N(C(=O)c2cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cnc1-c1[c-]ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)cc2)c1.[Ir+3]
InChIInChI=1S/C162H108N9O6.Ir/c1-94-76-112(91-163-154(94)103-37-28-34-100(79-103)97-64-70-109(71-65-97)166-136-52-22-13-43-118(136)127-85-124-115-40-10-19-49-130(115)160(4,5)133(124)88-142(127)166)169(139-55-31-61-148-151(139)121-46-16-25-58-145(121)175-148)157(172)106-82-107(158(173)170(140-56-32-62-149-152(140)122-47-17-26-59-146(122)176-149)113-77-95(2)155(164-92-113)104-38-29-35-101(80-104)98-66-72-110(73-67-98)167-137-53-23-14-44-119(137)128-86-125-116-41-11-20-50-131(116)161(6,7)134(125)89-143(128)167)84-108(83-106)159(174)171(141-57-33-63-150-153(141)123-48-18-27-60-147(123)177-150)114-78-96(3)156(165-93-114)105-39-30-36-102(81-105)99-68-74-111(75-69-99)168-138-54-24-15-45-120(138)129-87-126-117-42-12-21-51-132(117)162(8,9)135(126)90-144(129)168;/h10-36,40-93H,1-9H3;/q-3;+3
InChIKeyWMTSCPZHRQFZQQ-UHFFFAOYSA-N
MW2468.92 g/mol
LogP41.04
Rot. Bonds18

About iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide

iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide (PubChem CID 140904380) has the molecular formula C162H108IrN9O6 and a molecular weight of 2468.92 g/mol. Its IUPAC name is iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Nameiridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide
PubChem CID140904380
Molecular FormulaC162H108IrN9O6
Molecular Weight2468.92 g/mol
Exact Mass2467.81
IUPAC Nameiridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCc1cc(N(C(=O)c2cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cnc1-c1[c-]ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)cc2)c1.[Ir+3]
InChIInChI=1S/C162H108N9O6.Ir/c1-94-76-112(91-163-154(94)103-37-28-34-100(79-103)97-64-70-109(71-65-97)166-136-52-22-13-43-118(136)127-85-124-115-40-10-19-49-130(115)160(4,5)133(124)88-142(127)166)169(139-55-31-61-148-151(139)121-46-16-25-58-145(121)175-148)157(172)106-82-107(158(173)170(140-56-32-62-149-152(140)122-47-17-26-59-146(122)176-149)113-77-95(2)155(164-92-113)104-38-29-35-101(80-104)98-66-72-110(73-67-98)167-137-53-23-14-44-119(137)128-86-125-116-41-11-20-50-131(116)161(6,7)134(125)89-143(128)167)84-108(83-106)159(174)171(141-57-33-63-150-153(141)123-48-18-27-60-147(123)177-150)114-78-96(3)156(165-93-114)105-39-30-36-102(81-105)99-68-74-111(75-69-99)168-138-54-24-15-45-120(138)129-87-126-117-42-12-21-51-132(117)162(8,9)135(126)90-144(129)168;/h10-36,40-93H,1-9H3;/q-3;+3
InChIKeyWMTSCPZHRQFZQQ-UHFFFAOYSA-N
XLogP41.04
TPSA153.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002468.92
LogP ≤ 541.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

6-N,12-N-bis(4-tert-butylphenyl)-2'-fluoro-6-N,12-N-bis(4-phenylphenyl)spiro[20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-9,9'-fluorene]-6,12-diamine
CID 124176580
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-15-(3-fluorophenyl)-15-phenyl-26-oxa-24-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20(25),21,23-dodecaene-12,18-diamine
CID 146523133
5-[2-[4-([1]Benzofuro[3,2-c]carbazol-5-yl)pyridin-3-yl]-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 147166385
5-[2-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)pyridin-2-yl]-3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 156282576
5-[2-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)pyridin-4-yl]-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 156282592
5-[3-[4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 156282702
5-[2-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)pyridin-4-yl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 156282744
5-[2-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)pyridin-2-yl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 156282841
5-(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(3,5-dimethylphenyl)-7,7-dimethylbenzo[g]fluoren-9-amine;5-N,9-N-di(dibenzofuran-4-yl)-5-N,9-N-bis(2,4-dimethylphenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine;7,7-dimethyl-5-N,9-N-dinaphthalen-1-yl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine;7,7-dimethyl-5-N,9-N-diphenyl-5-N,9-N-bis(6-phenyl-3-pyridinyl)benzo[c]fluorene-5,9-diamine;7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(3-phenylphenyl)benzo[c]fluorene-5,9-diamine;methane;11-methyl-3-N,9-N-diphenyl-3-N,9-N-bis(4-phenylphenyl)-11-(trifluoromethyl)benzo[a]fluorene-3,9-diamine
CID 157871271
4-[4-[2,5-Bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 160797212
11-N,17-N-bis(4-tert-butylphenyl)-11-N,17-N-bis(6,6-dimethylbenzo[c]chromen-8-yl)-14-(3-fluorophenyl)-21,21-dimethyl-14-phenyl-3-oxa-5-azahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4(9),5,7,10,12,15,17,19,22-decaene-11,17-diamine
CID 165024838
3-[9-[3-[3,5-Bis(trifluoromethyl)phenyl]-2,4,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-carbazol-9-yl-9-[2,3,5,6-tetra(carbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole;3-[9-[2,4-di(carbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[2,3,6-tri(carbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole;9-phenyl-20-[2,3,6-tri(carbazol-9-yl)-5-(3,5-dimethylphenyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene;5-[2,3,5,6-tetra(carbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 165050128

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide (CID 140904380) is iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide is Cc1cc(N(C(=O)c2cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)cc(C(=O)N(c3cnc(-c4[c-]ccc(-c5ccc(-n6c7ccccc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)c4)c(C)c3)c3cccc4oc5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cnc1-c1[c-]ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)cc2)c1.[Ir+3].
What is the InChIKey of iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The InChIKey is WMTSCPZHRQFZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H108N9O6.Ir/c1-94-76-112(91-163-154(94)103-37-28-34-100(79-103)97-64-70-109(71-65-97)166-136-52-22-13-43-118(136)127-85-124-115-40-10-19-49-130(115)160(4,5)133(124)88-142(127)166)169(139-55-31-61-148-151(139)121-46-16-25-58-145(121)175-148)157(172)106-82-107(158(173)170(140-56-32-62-149-152(140)122-47-17-26-59-146(122)176-149)113-77-95(2)155(164-92-113)104-38-29-35-101(80-104)98-66-72-110(73-67-98)167-137-53-23-14-44-119(137)128-86-125-116-41-11-20-50-131(116)161(6,7)134(125)89-143(128)167)84-108(83-106)159(174)171(141-57-33-63-150-153(141)123-48-18-27-60-147(123)177-150)114-78-96(3)156(165-93-114)105-39-30-36-102(81-105)99-68-74-111(75-69-99)168-138-54-24-15-45-120(138)129-87-126-117-42-12-21-51-132(117)162(8,9)135(126)90-144(129)168;/h10-36,40-93H,1-9H3;/q-3;+3.
What are the key properties of iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide?
iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide has a molecular weight of 2468.92 g/mol, XLogP of 41.04, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-N,3-N,5-N-tri(dibenzofuran-1-yl)-1-N,3-N,5-N-tris[6-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzene-6-id-1-yl]-5-methyl-3-pyridinyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 140904380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).