1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine

C53H36N2O2 — CID 131993920

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine
SMILESCC1C=CC=CC1N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C53H36N2O2/c1-33-13-5-8-20-43(33)55(47-22-12-19-40-38-17-7-10-24-49(38)57-53(40)47)45-32-28-35-25-29-41-44(31-27-34-26-30-42(45)51(35)50(34)41)54(36-14-3-2-4-15-36)46-21-11-18-39-37-16-6-9-23-48(37)56-52(39)46/h2-33,43H,1H3
InChIKeyJAJHDOMQBBHPOL-UHFFFAOYSA-N
MW732.88 g/mol
LogP15.12
Rot. Bonds6

About 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine (PubChem CID 131993920) has the molecular formula C53H36N2O2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine
PubChem CID131993920
Molecular FormulaC53H36N2O2
Molecular Weight732.88 g/mol
Exact Mass732.28
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine
SMILESCC1C=CC=CC1N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C53H36N2O2/c1-33-13-5-8-20-43(33)55(47-22-12-19-40-38-17-7-10-24-49(38)57-53(40)47)45-32-28-35-25-29-41-44(31-27-34-26-30-42(45)51(35)50(34)41)54(36-14-3-2-4-15-36)46-21-11-18-39-37-16-6-9-23-48(37)56-52(39)46/h2-33,43H,1H3
InChIKeyJAJHDOMQBBHPOL-UHFFFAOYSA-N
XLogP15.12
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 129300906
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[1-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]cyclopentyl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 146822139
N-phenyl-N-[6-[4-(N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012296
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
6-N-dibenzofuran-4-yl-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918751
N-phenyl-N-[6-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012557
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-yl-4-trimethylsilylanilino)pyren-1-yl]amino]phenyl]-dimethylsilyl]ethyl-dimethylsilyl]phenyl]-6-N-(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 153297607
N-[6-(3-dibenzofuran-4-yl-2-phenylpropyl)pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 163956670
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-phenyldibenzofuran-4-amine
CID 167412634
N-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
1-N,6-N-diphenyl-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 87619571
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine (CID 131993920) is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine is CC1C=CC=CC1N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine?
The InChIKey is JAJHDOMQBBHPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O2/c1-33-13-5-8-20-43(33)55(47-22-12-19-40-38-17-7-10-24-49(38)57-53(40)47)45-32-28-35-25-29-41-44(31-27-34-26-30-42(45)51(35)50(34)41)54(36-14-3-2-4-15-36)46-21-11-18-39-37-16-6-9-23-48(37)56-52(39)46/h2-33,43H,1H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine has a molecular weight of 732.88 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 131993920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).