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

C67H45N7 — CID 130352950

IUPAC9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1c(-c2cc3cccnc3c3ncccc23)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C67H45N7/c1-44-56(58-38-45-18-14-34-68-64(45)66-54(58)28-16-36-70-66)42-53(43-57(44)59-39-46-19-15-35-69-65(46)67-55(59)29-17-37-71-67)74-62-32-30-51(72(47-20-6-2-7-21-47)48-22-8-3-9-23-48)40-60(62)61-41-52(31-33-63(61)74)73(49-24-10-4-11-25-49)50-26-12-5-13-27-50/h2-43H,1H3
InChIKeyDPQUTAFKDATWFT-UHFFFAOYSA-N
MW948.15 g/mol
LogP17.56
Rot. Bonds9

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

9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 130352950) has the molecular formula C67H45N7 and a molecular weight of 948.15 g/mol. Its IUPAC name is 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID130352950
Molecular FormulaC67H45N7
Molecular Weight948.15 g/mol
Exact Mass947.37
IUPAC Name9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1c(-c2cc3cccnc3c3ncccc23)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C67H45N7/c1-44-56(58-38-45-18-14-34-68-64(45)66-54(58)28-16-36-70-66)42-53(43-57(44)59-39-46-19-15-35-69-65(46)67-55(59)29-17-37-71-67)74-62-32-30-51(72(47-20-6-2-7-21-47)48-22-8-3-9-23-48)40-60(62)61-41-52(31-33-63(61)74)73(49-24-10-4-11-25-49)50-26-12-5-13-27-50/h2-43H,1H3
InChIKeyDPQUTAFKDATWFT-UHFFFAOYSA-N
XLogP17.56
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.15
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[3-methyl-4-(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130353917
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-(1,10-phenanthrolin-3-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354202
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
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-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-[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
N,N-diphenyl-9-[8-[3-(N-phenylanilino)carbazol-9-yl]quinoxalin-5-yl]carbazol-3-amine
CID 140917952
9-phenyl-3-N,6-N-bis[4-(N-phenylanilino)phenyl]-3-N,6-N-di(quinolin-5-yl)carbazole-3,6-diamine
CID 59844236
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
N,N-diphenyl-9-(11-phenylphenanthro[9,10-b]pyrazin-6-yl)carbazol-3-amine
CID 118912220

Frequently Asked Questions

What is the IUPAC name of 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 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) is 9-[4-methyl-3,5-bis(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-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1c(-c2cc3cccnc3c3ncccc23)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is DPQUTAFKDATWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N7/c1-44-56(58-38-45-18-14-34-68-64(45)66-54(58)28-16-36-70-66)42-53(43-57(44)59-39-46-19-15-35-69-65(46)67-55(59)29-17-37-71-67)74-62-32-30-51(72(47-20-6-2-7-21-47)48-22-8-3-9-23-48)40-60(62)61-41-52(31-33-63(61)74)73(49-24-10-4-11-25-49)50-26-12-5-13-27-50/h2-43H,1H3.
What are the key properties of 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 948.15 g/mol, XLogP of 17.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 130352950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).