4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol

C128H104IrN7O2- — CID 158371042

IUPAC4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol
SMILESCC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.[Ir].c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C43H31N.C42H30N2.C24H16N2.C14H15N2.C5H12O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-4(6)3-5(2)7;/h1-31H;1-30H;1-16H;4-7,9-10H,1-3H3;4-7H,3H2,1-2H3;/q;;;-1;;
InChIKeyDMTYCPYEWYBUTO-UHFFFAOYSA-N
MW1964.50 g/mol
LogP32.27
Rot. Bonds17

About 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol

4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol (PubChem CID 158371042) has the molecular formula C128H104IrN7O2- and a molecular weight of 1964.50 g/mol. Its IUPAC name is 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol
PubChem CID158371042
Molecular FormulaC128H104IrN7O2-
Molecular Weight1964.50 g/mol
Exact Mass1963.79
IUPAC Name4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol
SMILESCC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.[Ir].c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C43H31N.C42H30N2.C24H16N2.C14H15N2.C5H12O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-4(6)3-5(2)7;/h1-31H;1-30H;1-16H;4-7,9-10H,1-3H3;4-7H,3H2,1-2H3;/q;;;-1;;
InChIKeyDMTYCPYEWYBUTO-UHFFFAOYSA-N
XLogP32.27
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001964.50
LogP ≤ 532.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol with MolForge

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Related Compounds

CID 157305760
CID 157305760
CID 158199766
CID 158199766
9,9-diphenyl-N-[4-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 89426449
N-(4-carbazol-9-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;N,9,9-triphenyl-N-[4-(3-phenylcarbazol-9-yl)phenyl]fluoren-2-amine;N,9,9-triphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 162125259
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-phenyl-6-[4-(9-phenylfluoren-9-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 167334212
N,9-diphenyl-N-[9-phenyl-9-(4-phenylphenyl)fluoren-2-yl]carbazol-2-amine
CID 170375341
9,9-diphenyl-N-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine;N-(4-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;N-(4-naphthalen-2-ylphenyl)-9,9-diphenyl-N-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
CID 160503630
9-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
CID 129264403
N-[4-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[2-[3-[9-(4-methylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-N,4-diphenylaniline;7'-[9-(4-methylphenyl)carbazol-3-yl]-N-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine;7-[9-(4-methylphenyl)carbazol-3-yl]-N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160565250
N,9-diphenyl-9-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 122593307
9,9-diphenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90124595
9,9-diphenyl-N-(6-phenylnaphthalen-2-yl)-N-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine;N-(4-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 159629958

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol?
The IUPAC name of 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol (CID 158371042) is 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol.
What is the SMILES notation for 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol?
The canonical SMILES for 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol is CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.[Ir].c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol?
The InChIKey is DMTYCPYEWYBUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N.C42H30N2.C24H16N2.C14H15N2.C5H12O2.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-4(6)3-5(2)7;/h1-31H;1-30H;1-16H;4-7,9-10H,1-3H3;4-7H,3H2,1-2H3;/q;;;-1;;.
What are the key properties of 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol?
4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol has a molecular weight of 1964.50 g/mol, XLogP of 32.27, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol is sourced from PubChem (CID 158371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).