10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C45H40BNO — CID 174007885

IUPAC10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4-c4cc(-c5cccc6oc7ccccc7c56)cc2c43)cc1
InChIInChI=1S/C45H40BNO/c1-26(2)29-14-18-33(19-15-29)47-40-21-17-31(28(5)6)24-39(40)46-38-23-30(27(3)4)16-20-35(38)37-22-32(25-41(47)45(37)46)34-11-9-13-43-44(34)36-10-7-8-12-42(36)48-43/h7-28H,1-6H3
InChIKeyFTHCRBCJVYRGLL-UHFFFAOYSA-N
MW621.63 g/mol
LogP10.90
Rot. Bonds5

About 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174007885) has the molecular formula C45H40BNO and a molecular weight of 621.63 g/mol. Its IUPAC name is 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID174007885
Molecular FormulaC45H40BNO
Molecular Weight621.63 g/mol
Exact Mass621.32
IUPAC Name10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4-c4cc(-c5cccc6oc7ccccc7c56)cc2c43)cc1
InChIInChI=1S/C45H40BNO/c1-26(2)29-14-18-33(19-15-29)47-40-21-17-31(28(5)6)24-39(40)46-38-23-30(27(3)4)16-20-35(38)37-22-32(25-41(47)45(37)46)34-11-9-13-43-44(34)36-10-7-8-12-42(36)48-43/h7-28H,1-6H3
InChIKeyFTHCRBCJVYRGLL-UHFFFAOYSA-N
XLogP10.90
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

4-dibenzofuran-1-yl-18-[2,4-di(propan-2-yl)phenyl]-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-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
CID 171399740
14-dibenzofuran-1-yl-17-naphthalen-2-yl-17-aza-1-boraheptacyclo[14.11.1.02,11.04,9.012,28.018,27.020,25]octacosa-2,4,6,8,10,12(28),13,15,18,20,22,24,26-tridecaene
CID 174008620
4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166011822
4,11,18-tritert-butyl-8,14-bis(4-dibenzofuran-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174292501
10-dibenzofuran-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008010
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-8,14-diaza-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
CID 170723975
4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171399750
8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171740521
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941566
11-carbazol-9-yl-5,17-di(dibenzofuran-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089572
26-carbazol-9-yl-23,32-bis(4-phenylphenyl)-33-oxa-23,32-diaza-1-boranonacyclo[17.10.2.12,6.13,28.111,14.07,12.013,18.022,30.024,29]tetratriaconta-2,4,6(34),7(12),8,10,13(18),14,16,19(31),20,22(30),24(29),25,27-pentadecaene
CID 171599789
8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 147429385

Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 174007885) is 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4-c4cc(-c5cccc6oc7ccccc7c56)cc2c43)cc1.
What is the InChIKey of 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is FTHCRBCJVYRGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40BNO/c1-26(2)29-14-18-33(19-15-29)47-40-21-17-31(28(5)6)24-39(40)46-38-23-30(27(3)4)16-20-35(38)37-22-32(25-41(47)45(37)46)34-11-9-13-43-44(34)36-10-7-8-12-42(36)48-43/h7-28H,1-6H3.
What are the key properties of 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 621.63 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzofuran-1-yl-4,17-di(propan-2-yl)-13-(4-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).