7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine

C34H20BrNO — CID 168745462

IUPAC7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine
SMILESBrc1ccc2c(c1)oc1ccc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)cc12
InChIInChI=1S/C34H20BrNO/c35-24-13-16-27-29-20-26(14-18-31(29)37-32(27)19-24)36(25-7-2-1-3-8-25)30-17-12-23-10-9-21-5-4-6-22-11-15-28(30)34(23)33(21)22/h1-20H
InChIKeyOTNZIEQSPXYBGK-UHFFFAOYSA-N
MW538.44 g/mol
LogP10.72
Rot. Bonds3

About 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine

7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine (PubChem CID 168745462) has the molecular formula C34H20BrNO and a molecular weight of 538.44 g/mol. Its IUPAC name is 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine.

Molecular Properties

Compound Name7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine
PubChem CID168745462
Molecular FormulaC34H20BrNO
Molecular Weight538.44 g/mol
Exact Mass537.07
IUPAC Name7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine
SMILESBrc1ccc2c(c1)oc1ccc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)cc12
InChIInChI=1S/C34H20BrNO/c35-24-13-16-27-29-20-26(14-18-31(29)37-32(27)19-24)36(25-7-2-1-3-8-25)30-17-12-23-10-9-21-5-4-6-22-11-15-28(30)34(23)33(21)22/h1-20H
InChIKeyOTNZIEQSPXYBGK-UHFFFAOYSA-N
XLogP10.72
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
2-N,9-N-dinaphthalen-1-yl-2-N,9-N-diphenylnaphtho[2,3-b][1]benzofuran-2,9-diamine
CID 139573022
N-(4-bromophenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 131980093
3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
CID 170410406
N-dibenzofuran-2-yl-N-(6-fluoropyren-1-yl)dibenzofuran-2-amine
CID 176881700
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-(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-[6-[4-(N-(2,4-diphenylphenyl)-4-phenylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-2-amine
CID 118012585
1-N,10-N-di(dibenzofuran-3-yl)-1-N,10-N-diphenylchrysene-1,10-diamine
CID 170410635
N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
1-N,5-N-di(dibenzofuran-2-yl)-1-N,5-N-diphenylchrysene-1,5-diamine
CID 170410722
N-chrysen-1-yl-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine
CID 170140586

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine?
The IUPAC name of 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine (CID 168745462) is 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine.
What is the SMILES notation for 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine?
The canonical SMILES for 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine is Brc1ccc2c(c1)oc1ccc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)cc12.
What is the InChIKey of 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine?
The InChIKey is OTNZIEQSPXYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20BrNO/c35-24-13-16-27-29-20-26(14-18-31(29)37-32(27)19-24)36(25-7-2-1-3-8-25)30-17-12-23-10-9-21-5-4-6-22-11-15-28(30)34(23)33(21)22/h1-20H.
What are the key properties of 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine?
7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine has a molecular weight of 538.44 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-phenyl-N-pyren-1-yldibenzofuran-2-amine is sourced from PubChem (CID 168745462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).