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

C42H34BNO3 — CID 159612332

IUPACN-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
SMILESCC(C)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)cc3c1B2c1ccc(C(C)C)cc1O3
InChIInChI=1S/C42H34BNO3/c1-25(2)27-17-19-33-37(21-27)45-39-23-30(24-40-41(39)43(33)34-20-18-28(26(3)4)22-38(34)46-40)44(29-11-6-5-7-12-29)35-15-10-14-32-31-13-8-9-16-36(31)47-42(32)35/h5-26H,1-4H3
InChIKeyAAVRDXISPYAHHT-UHFFFAOYSA-N
MW611.55 g/mol
LogP10.03
Rot. Bonds5

About 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

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 (PubChem CID 159612332) has the molecular formula C42H34BNO3 and a molecular weight of 611.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID159612332
Molecular FormulaC42H34BNO3
Molecular Weight611.55 g/mol
Exact Mass611.26
IUPAC NameN-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
SMILESCC(C)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)cc3c1B2c1ccc(C(C)C)cc1O3
InChIInChI=1S/C42H34BNO3/c1-25(2)27-17-19-33-37(21-27)45-39-23-30(24-40-41(39)43(33)34-20-18-28(26(3)4)22-38(34)46-40)44(29-11-6-5-7-12-29)35-15-10-14-32-31-13-8-9-16-36(31)47-42(32)35/h5-26H,1-4H3
InChIKeyAAVRDXISPYAHHT-UHFFFAOYSA-N
XLogP10.03
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
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
6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158439457
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-(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
1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 118929937
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)cc3c1B2c1ccc(C(C)C)cc1O3.
What is the InChIKey of 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?
The InChIKey is AAVRDXISPYAHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BNO3/c1-25(2)27-17-19-33-37(21-27)45-39-23-30(24-40-41(39)43(33)34-20-18-28(26(3)4)22-38(34)46-40)44(29-11-6-5-7-12-29)35-15-10-14-32-31-13-8-9-16-36(31)47-42(32)35/h5-26H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 611.55 g/mol, XLogP of 10.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).