9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C62H45N5 — CID 130354203

IUPAC9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-c2cnc3c(ccc4cccnc43)c2)c(C)cc1-c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C62H45N5/c1-42-37-56(47-38-46-26-25-45-16-15-35-63-61(45)62(46)64-41-47)43(2)36-55(42)44-27-29-52(30-28-44)67-59-33-31-53(65(48-17-7-3-8-18-48)49-19-9-4-10-20-49)39-57(59)58-40-54(32-34-60(58)67)66(50-21-11-5-12-22-50)51-23-13-6-14-24-51/h3-41H,1-2H3
InChIKeyJYOJMBMNIPODHM-UHFFFAOYSA-N
MW860.08 g/mol
LogP16.77
Rot. Bonds9

About 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 130354203) has the molecular formula C62H45N5 and a molecular weight of 860.08 g/mol. Its IUPAC name is 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID130354203
Molecular FormulaC62H45N5
Molecular Weight860.08 g/mol
Exact Mass859.37
IUPAC Name9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-c2cnc3c(ccc4cccnc43)c2)c(C)cc1-c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C62H45N5/c1-42-37-56(47-38-46-26-25-45-16-15-35-63-61(45)62(46)64-41-47)43(2)36-55(42)44-27-29-52(30-28-44)67-59-33-31-53(65(48-17-7-3-8-18-48)49-19-9-4-10-20-49)39-57(59)58-40-54(32-34-60(58)67)66(50-21-11-5-12-22-50)51-23-13-6-14-24-51/h3-41H,1-2H3
InChIKeyJYOJMBMNIPODHM-UHFFFAOYSA-N
XLogP16.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.08
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(1,10-phenanthrolin-3-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354202
9-[4-[2-methyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130353824
9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130354213
9-[3-[4-(1,10-phenanthrolin-3-yl)phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130354115
9-[4-[3-methyl-4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354239
9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130353917
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130352950
N,N-diphenyl-9-[4-[7-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-1,10-phenanthrolin-4-yl]phenyl]carbazol-3-amine
CID 135252609
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730642
N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-pyrido[2,3-d]pyridazin-8-ylphenyl)carbazol-3-yl]aniline
CID 135252502
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730586

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 130354203) is 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1cc(-c2cnc3c(ccc4cccnc43)c2)c(C)cc1-c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1.
What is the InChIKey of 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is JYOJMBMNIPODHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N5/c1-42-37-56(47-38-46-26-25-45-16-15-35-63-61(45)62(46)64-41-47)43(2)36-55(42)44-27-29-52(30-28-44)67-59-33-31-53(65(48-17-7-3-8-18-48)49-19-9-4-10-20-49)39-57(59)58-40-54(32-34-60(58)67)66(50-21-11-5-12-22-50)51-23-13-6-14-24-51/h3-41H,1-2H3.
What are the key properties of 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 860.08 g/mol, XLogP of 16.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,5-dimethyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 130354203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).