4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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

C63H51BN2O2 — CID 171728747

IUPAC4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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
SMILESCc1cc2c3c(c1)N(c1cc4oc5ccccc5c4cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2oc3ccccc3c2cc1-c1ccccc1
InChIInChI=1S/C63H51BN2O2/c1-38-30-55-61-56(31-38)66(54-37-60-48(44-23-15-17-25-58(44)68-60)35-46(54)40-20-12-9-13-21-40)52-29-27-42(63(5,6)7)33-50(52)64(61)49-32-41(62(2,3)4)26-28-51(49)65(55)53-36-59-47(43-22-14-16-24-57(43)67-59)34-45(53)39-18-10-8-11-19-39/h8-37H,1-7H3
InChIKeyRQPSOFDDSRHMKK-UHFFFAOYSA-N
MW878.93 g/mol
LogP15.81
Rot. Bonds4

About 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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

4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 (PubChem CID 171728747) has the molecular formula C63H51BN2O2 and a molecular weight of 878.93 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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.

Molecular Properties

Compound Name4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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
PubChem CID171728747
Molecular FormulaC63H51BN2O2
Molecular Weight878.93 g/mol
Exact Mass878.40
IUPAC Name4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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
SMILESCc1cc2c3c(c1)N(c1cc4oc5ccccc5c4cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2oc3ccccc3c2cc1-c1ccccc1
InChIInChI=1S/C63H51BN2O2/c1-38-30-55-61-56(31-38)66(54-37-60-48(44-23-15-17-25-58(44)68-60)35-46(54)40-20-12-9-13-21-40)52-29-27-42(63(5,6)7)33-50(52)64(61)49-32-41(62(2,3)4)26-28-51(49)65(55)53-36-59-47(43-22-14-16-24-57(43)67-59)34-45(53)39-18-10-8-11-19-39/h8-37H,1-7H3
InChIKeyRQPSOFDDSRHMKK-UHFFFAOYSA-N
XLogP15.81
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.93
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 with MolForge

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Related Compounds

4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-2-ylphenyl)-11-methyl-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 170723314
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-11-methyl-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 170723889
8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-11-methyl-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 171429974
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123440
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-11-methyl-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 174291228
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-4-ylphenyl)-11-methyl-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 170723421
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-ylphenyl)-11-methyl-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 174291236
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-yl-2-phenylphenyl)-11-methyl-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 174292063
4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-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 171429894
8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-11-methyl-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 171429956
4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-11-methyl-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 158161108

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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?
The IUPAC name of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 171728747) is 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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.
What is the SMILES notation for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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?
The canonical SMILES for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 is Cc1cc2c3c(c1)N(c1cc4oc5ccccc5c4cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2oc3ccccc3c2cc1-c1ccccc1.
What is the InChIKey of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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?
The InChIKey is RQPSOFDDSRHMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2O2/c1-38-30-55-61-56(31-38)66(54-37-60-48(44-23-15-17-25-58(44)68-60)35-46(54)40-20-12-9-13-21-40)52-29-27-42(63(5,6)7)33-50(52)64(61)49-32-41(62(2,3)4)26-28-51(49)65(55)53-36-59-47(43-22-14-16-24-57(43)67-59)34-45(53)39-18-10-8-11-19-39/h8-37H,1-7H3.
What are the key properties of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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?
4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 has a molecular weight of 878.93 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-3-yl)-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 is sourced from PubChem (CID 171728747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).