2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran

C61H40BrNO4 — CID 161325383

IUPAC2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran
SMILESBrc1ccc2oc3ccccc3c2c1.Nc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.c1ccc2c(c1)oc1ccc(Cc3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc12
InChIInChI=1S/C31H20O2.C18H13NO.C12H7BrO/c1-3-7-28-24(5-1)26-18-21(11-15-30(26)32-28)17-20-9-12-22(13-10-20)23-14-16-31-27(19-23)25-6-2-4-8-29(25)33-31;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-16,18-19H,17H2;1-11H,19H2;1-7H
InChIKeyVKRUEHOCJCPNBC-UHFFFAOYSA-N
MW930.90 g/mol
LogP17.93
Rot. Bonds4

About 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran

2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran (PubChem CID 161325383) has the molecular formula C61H40BrNO4 and a molecular weight of 930.90 g/mol. Its IUPAC name is 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran
PubChem CID161325383
Molecular FormulaC61H40BrNO4
Molecular Weight930.90 g/mol
Exact Mass929.21
IUPAC Name2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran
SMILESBrc1ccc2oc3ccccc3c2c1.Nc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.c1ccc2c(c1)oc1ccc(Cc3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc12
InChIInChI=1S/C31H20O2.C18H13NO.C12H7BrO/c1-3-7-28-24(5-1)26-18-21(11-15-30(26)32-28)17-20-9-12-22(13-10-20)23-14-16-31-27(19-23)25-6-2-4-8-29(25)33-31;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-16,18-19H,17H2;1-11H,19H2;1-7H
InChIKeyVKRUEHOCJCPNBC-UHFFFAOYSA-N
XLogP17.93
TPSA78.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.90
LogP ≤ 517.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
CID 159612507
2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047
2-bromodibenzofuran;naphthalen-2-amine
CID 175083033
8-bromo-2-dibenzofuran-2-yl-11H-[1]benzofuro[3,2-b]carbazole
CID 143904917
dibenzofuran;2,8-dibromodibenzofuran;dichloromethane;molecular bromine
CID 159889298
2-[4-[7-(4-ethylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170293807
dibenzofuran-2-amine
CID 19405
2-(3-bromophenyl)-4,6-di(dibenzofuran-2-yl)-1,3,5-triazine
CID 156754970
6-[8-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)dibenzofuran-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 142487676
2-(8-bromodibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147340530
2-[(4-dibenzofuran-2-ylphenyl)methyl]-10-phenylphenoxazine
CID 167665630

Frequently Asked Questions

What is the IUPAC name of 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran?
The IUPAC name of 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran (CID 161325383) is 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran.
What is the SMILES notation for 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran?
The canonical SMILES for 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran is Brc1ccc2oc3ccccc3c2c1.Nc1ccc(-c2ccc3oc4ccccc4c3c2)cc1.c1ccc2c(c1)oc1ccc(Cc3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc12.
What is the InChIKey of 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran?
The InChIKey is VKRUEHOCJCPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O2.C18H13NO.C12H7BrO/c1-3-7-28-24(5-1)26-18-21(11-15-30(26)32-28)17-20-9-12-22(13-10-20)23-14-16-31-27(19-23)25-6-2-4-8-29(25)33-31;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-16,18-19H,17H2;1-11H,19H2;1-7H.
What are the key properties of 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran?
2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran has a molecular weight of 930.90 g/mol, XLogP of 17.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromodibenzofuran;4-dibenzofuran-2-ylaniline;2-[4-(dibenzofuran-2-ylmethyl)phenyl]dibenzofuran is sourced from PubChem (CID 161325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).