11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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

C44H33BN2O — CID 176780050

IUPAC11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)oc1c5ccccc5ccc41)c1ccccc1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C44H33BN2O/c1-44(2,3)29-25-39-42-40(26-29)47(31-22-24-33-34-23-21-28-13-7-8-16-32(28)43(34)48-41(33)27-31)38-20-12-10-18-36(38)45(42)35-17-9-11-19-37(35)46(39)30-14-5-4-6-15-30/h4-27H,1-3H3
InChIKeyOONSEDQAVBJNEY-UHFFFAOYSA-N
MW616.57 g/mol
LogP10.12
Rot. Bonds2

About 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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

11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 (PubChem CID 176780050) has the molecular formula C44H33BN2O and a molecular weight of 616.57 g/mol. Its IUPAC name is 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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.

Molecular Properties

Compound Name11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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
PubChem CID176780050
Molecular FormulaC44H33BN2O
Molecular Weight616.57 g/mol
Exact Mass616.27
IUPAC Name11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)oc1c5ccccc5ccc41)c1ccccc1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C44H33BN2O/c1-44(2,3)29-25-39-42-40(26-29)47(31-22-24-33-34-23-21-28-13-7-8-16-32(28)43(34)48-41(33)27-31)38-20-12-10-18-36(38)45(42)35-17-9-11-19-37(35)46(39)30-14-5-4-6-15-30/h4-27H,1-3H3
InChIKeyOONSEDQAVBJNEY-UHFFFAOYSA-N
XLogP10.12
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 with MolForge

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Related Compounds

8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-yl-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 174293756
5,11,17-tritert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-3-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 170723892
5,17-ditert-butyl-8-(4-dibenzofuran-4-ylphenyl)-11-methyl-14-naphthalen-2-yl-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 174293752
11-dibenzofuran-4-yl-8,14-diphenyl-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 168727770
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803572
N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
CID 140965998
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267
15-tert-butyl-12-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
CID 167392811
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-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 170723648
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 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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?
The IUPAC name of 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 176780050) is 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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.
What is the SMILES notation for 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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?
The canonical SMILES for 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)oc1c5ccccc5ccc41)c1ccccc1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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?
The InChIKey is OONSEDQAVBJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2O/c1-44(2,3)29-25-39-42-40(26-29)47(31-22-24-33-34-23-21-28-13-7-8-16-32(28)43(34)48-41(33)27-31)38-20-12-10-18-36(38)45(42)35-17-9-11-19-37(35)46(39)30-14-5-4-6-15-30/h4-27H,1-3H3.
What are the key properties of 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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?
11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 has a molecular weight of 616.57 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-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 is sourced from PubChem (CID 176780050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).