N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C48H28BNO4 — CID 171728187

IUPACN-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2ccc3c(oc4ccccc43)c2N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C48H28BNO4/c1-2-13-29(14-3-1)31-25-26-35-33-16-5-9-22-40(33)54-48(35)46(31)50(38-20-12-17-34-32-15-4-8-21-39(32)53-47(34)38)30-27-43-45-44(28-30)52-42-24-11-7-19-37(42)49(45)36-18-6-10-23-41(36)51-43/h1-28H
InChIKeyBWCQCGBAMUMMPD-UHFFFAOYSA-N
MW693.57 g/mol
LogP11.35
Rot. Bonds4

About N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 171728187) has the molecular formula C48H28BNO4 and a molecular weight of 693.57 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID171728187
Molecular FormulaC48H28BNO4
Molecular Weight693.57 g/mol
Exact Mass693.21
IUPAC NameN-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2ccc3c(oc4ccccc43)c2N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C48H28BNO4/c1-2-13-29(14-3-1)31-25-26-35-33-16-5-9-22-40(33)54-48(35)46(31)50(38-20-12-17-34-32-15-4-8-21-39(32)53-47(34)38)30-27-43-45-44(28-30)52-42-24-11-7-19-37(42)49(45)36-18-6-10-23-41(36)51-43/h1-28H
InChIKeyBWCQCGBAMUMMPD-UHFFFAOYSA-N
XLogP11.35
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.57
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N-dibenzofuran-4-yl-3-phenyl-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 171434679
N-(2-tert-butylnaphthalen-1-yl)-N-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728357
11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140684270
N-dibenzofuran-4-yl-N-(2-methylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 149226486
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144879117
N-dibenzofuran-4-yl-5,17-diphenyl-N-(3-trimethylsilylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153317419
N-dibenzofuran-4-yl-N-phenyl-5,17-di(propan-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 159612332
N-dibenzofuran-1-yl-N-naphthalen-2-yl-3-phenyldibenzofuran-4-amine
CID 171434849
5-N-dibenzofuran-4-yl-5-N,14-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
CID 122473491
6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153317101
N-dibenzofuran-1-yl-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435129
N-(4-dibenzofuran-2-ylnaphthalen-1-yl)-N-(3,5-diphenylphenyl)dibenzofuran-4-amine
CID 129085302

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 171728187) is N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is c1ccc(-c2ccc3c(oc4ccccc43)c2N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is BWCQCGBAMUMMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNO4/c1-2-13-29(14-3-1)31-25-26-35-33-16-5-9-22-40(33)54-48(35)46(31)50(38-20-12-17-34-32-15-4-8-21-39(32)53-47(34)38)30-27-43-45-44(28-30)52-42-24-11-7-19-37(42)49(45)36-18-6-10-23-41(36)51-43/h1-28H.
What are the key properties of N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 693.57 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 171728187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).