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

C55H39N5 — CID 130353917

IUPAC9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C55H39N5/c1-38-34-44(26-29-47(38)49-35-39-16-14-32-56-54(39)55-48(49)25-15-33-57-55)60-52-30-27-45(58(40-17-6-2-7-18-40)41-19-8-3-9-20-41)36-50(52)51-37-46(28-31-53(51)60)59(42-21-10-4-11-22-42)43-23-12-5-13-24-43/h2-37H,1H3
InChIKeyQTTCNIOQPFSSCA-UHFFFAOYSA-N
MW769.95 g/mol
LogP14.80
Rot. Bonds8

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

9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 130353917) has the molecular formula C55H39N5 and a molecular weight of 769.95 g/mol. Its IUPAC name is 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID130353917
Molecular FormulaC55H39N5
Molecular Weight769.95 g/mol
Exact Mass769.32
IUPAC Name9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C55H39N5/c1-38-34-44(26-29-47(38)49-35-39-16-14-32-56-54(39)55-48(49)25-15-33-57-55)60-52-30-27-45(58(40-17-6-2-7-18-40)41-19-8-3-9-20-41)36-50(52)51-37-46(28-31-53(51)60)59(42-21-10-4-11-22-42)43-23-12-5-13-24-43/h2-37H,1H3
InChIKeyQTTCNIOQPFSSCA-UHFFFAOYSA-N
XLogP14.80
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 514.80
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-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130352950
9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130354213
9-[4-[2-methyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130353824
4-[4-(N-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]anilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
CID 163810192
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
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-[4-(1,10-phenanthrolin-3-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354202
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 118630101
9-[3-[4-(1,10-phenanthrolin-3-yl)phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130354115
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-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-N,N-diphenylcarbazol-3-amine
CID 126730673
9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
CID 126730276

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 130353917) is 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is QTTCNIOQPFSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N5/c1-38-34-44(26-29-47(38)49-35-39-16-14-32-56-54(39)55-48(49)25-15-33-57-55)60-52-30-27-45(58(40-17-6-2-7-18-40)41-19-8-3-9-20-41)36-50(52)51-37-46(28-31-53(51)60)59(42-21-10-4-11-22-42)43-23-12-5-13-24-43/h2-37H,1H3.
What are the key properties of 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 769.95 g/mol, XLogP of 14.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 130353917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).