1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine

C54H36N2O2 — CID 58461968

IUPAC1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C)cc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c34
InChIInChI=1S/C54H36N2O2/c1-33-29-47(55(35-13-5-3-6-14-35)37-21-27-51-45(31-37)41-17-9-11-19-49(41)57-51)43-26-24-40-34(2)30-48(44-25-23-39(33)53(43)54(40)44)56(36-15-7-4-8-16-36)38-22-28-52-46(32-38)42-18-10-12-20-50(42)58-52/h3-32H,1-2H3
InChIKeyQRCRMVAFKLMULB-UHFFFAOYSA-N
MW744.89 g/mol
LogP15.94
Rot. Bonds6

About 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58461968) has the molecular formula C54H36N2O2 and a molecular weight of 744.89 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID58461968
Molecular FormulaC54H36N2O2
Molecular Weight744.89 g/mol
Exact Mass744.28
IUPAC Name1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C)cc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c34
InChIInChI=1S/C54H36N2O2/c1-33-29-47(55(35-13-5-3-6-14-35)37-21-27-51-45(31-37)41-17-9-11-19-49(41)57-51)43-26-24-40-34(2)30-48(44-25-23-39(33)53(43)54(40)44)56(36-15-7-4-8-16-36)38-22-28-52-46(32-38)42-18-10-12-20-50(42)58-52/h3-32H,1-2H3
InChIKeyQRCRMVAFKLMULB-UHFFFAOYSA-N
XLogP15.94
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 515.94
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

N,N-diphenyldibenzofuran-2-amine
CID 58038469
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
CID 176881440
1-N,4-N,4-N-tri(dibenzofuran-3-yl)-2-methyl-1-N-phenylbenzene-1,4-diamine
CID 134471596
4-N-dibenzofuran-3-yl-2-methyl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 134471591
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
2-N,8-N-diphenyl-8-N-[4-(N-phenylanilino)naphthalen-1-yl]-2-N-[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 145264526
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
2-N-dibenzofuran-3-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-2,7-diamine
CID 146576058
8-N-dibenzofuran-3-yl-2-N,8-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,8-diamine
CID 146576028

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58461968) is 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2ccc3c(C)cc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is QRCRMVAFKLMULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O2/c1-33-29-47(55(35-13-5-3-6-14-35)37-21-27-51-45(31-37)41-17-9-11-19-49(41)57-51)43-26-24-40-34(2)30-48(44-25-23-39(33)53(43)54(40)44)56(36-15-7-4-8-16-36)38-22-28-52-46(32-38)42-18-10-12-20-50(42)58-52/h3-32H,1-2H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 744.89 g/mol, XLogP of 15.94, 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-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58461968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).