1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine

C64H40N2O2 — CID 58461990

IUPAC1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C64H40N2O2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62/h1-40H
InChIKeyKBPCCSOWGJQMSE-UHFFFAOYSA-N
MW869.04 g/mol
LogP18.66
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine (PubChem CID 58461990) has the molecular formula C64H40N2O2 and a molecular weight of 869.04 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
PubChem CID58461990
Molecular FormulaC64H40N2O2
Molecular Weight869.04 g/mol
Exact Mass868.31
IUPAC Name1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C64H40N2O2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62/h1-40H
InChIKeyKBPCCSOWGJQMSE-UHFFFAOYSA-N
XLogP18.66
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 518.66
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-[6-[4-(N-(2,4-diphenylphenyl)-4-phenylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-2-amine
CID 118012585
N-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177100194
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N-dibenzofuran-2-yl-N-(6-fluoropyren-1-yl)dibenzofuran-2-amine
CID 176881700
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;N,N-bis(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 157238587
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
3-N-dibenzofuran-2-yl-1-N,1-N,3-N,5-N,5-N-pentakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605058
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 167182926
N-dibenzofuran-2-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631630

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine (CID 58461990) is 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine is c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is KBPCCSOWGJQMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62/h1-40H.
What are the key properties of 1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 869.04 g/mol, XLogP of 18.66, 8 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)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58461990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).