15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C44H38BNS — CID 174008633

IUPAC15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccccc1N1c2cc(-c3ccc4c(c3)sc3ccccc34)cc3c2B(c2ccccc2-3)c2cccc(C(C)(C)C)c21
InChIInChI=1S/C44H38BNS/c1-43(2,3)33-16-9-11-20-37(33)46-38-25-28(27-22-23-31-30-15-8-12-21-39(30)47-40(31)26-27)24-32-29-14-7-10-18-35(29)45(41(32)38)36-19-13-17-34(42(36)46)44(4,5)6/h7-26H,1-6H3
InChIKeyIFOVEMILLJKBHC-UHFFFAOYSA-N
MW623.67 g/mol
LogP10.60
Rot. Bonds2

About 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008633) has the molecular formula C44H38BNS and a molecular weight of 623.67 g/mol. Its IUPAC name is 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID174008633
Molecular FormulaC44H38BNS
Molecular Weight623.67 g/mol
Exact Mass623.28
IUPAC Name15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccccc1N1c2cc(-c3ccc4c(c3)sc3ccccc34)cc3c2B(c2ccccc2-3)c2cccc(C(C)(C)C)c21
InChIInChI=1S/C44H38BNS/c1-43(2,3)33-16-9-11-20-37(33)46-38-25-28(27-22-23-31-30-15-8-12-21-39(30)47-40(31)26-27)24-32-29-14-7-10-18-35(29)45(41(32)38)36-19-13-17-34(42(36)46)44(4,5)6/h7-26H,1-6H3
InChIKeyIFOVEMILLJKBHC-UHFFFAOYSA-N
XLogP10.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008636
14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 171596252
18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174008206
11-tert-butyl-4-dibenzothiophen-4-yl-18-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171736881
18-(2,7-diphenylcarbazol-9-yl)-15,21-bis(2-phenylphenyl)-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828600
10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008284
17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 174008147
4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-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 171444332
18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
CID 163902410
10-dibenzothiophen-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 174008588
8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-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 171596282
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007934

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 174008633) is 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC(C)(C)c1ccccc1N1c2cc(-c3ccc4c(c3)sc3ccccc34)cc3c2B(c2ccccc2-3)c2cccc(C(C)(C)C)c21.
What is the InChIKey of 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is IFOVEMILLJKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38BNS/c1-43(2,3)33-16-9-11-20-37(33)46-38-25-28(27-22-23-31-30-15-8-12-21-39(30)47-40(31)26-27)24-32-29-14-7-10-18-35(29)45(41(32)38)36-19-13-17-34(42(36)46)44(4,5)6/h7-26H,1-6H3.
What are the key properties of 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 623.67 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).