4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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

C48H47BN2 — CID 174008197

IUPAC4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4-c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
InChIInChI=1S/C48H47BN2/c1-46(2,3)30-18-22-33(23-19-30)50-43-25-21-32(48(7,8)9)27-40(43)49-39-26-31(47(4,5)6)20-24-35(39)38-28-34(29-44(50)45(38)49)51-41-16-12-10-14-36(41)37-15-11-13-17-42(37)51/h10-29H,1-9H3
InChIKeyIOLAVNYPIHNEAT-UHFFFAOYSA-N
MW662.73 g/mol
LogP10.96
Rot. Bonds2

About 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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

4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 174008197) has the molecular formula C48H47BN2 and a molecular weight of 662.73 g/mol. Its IUPAC name is 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 Name4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 CID174008197
Molecular FormulaC48H47BN2
Molecular Weight662.73 g/mol
Exact Mass662.38
IUPAC Name4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4-c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
InChIInChI=1S/C48H47BN2/c1-46(2,3)30-18-22-33(23-19-30)50-43-25-21-32(48(7,8)9)27-40(43)49-39-26-31(47(4,5)6)20-24-35(39)38-28-34(29-44(50)45(38)49)51-41-16-12-10-14-36(41)37-15-11-13-17-42(37)51/h10-29H,1-9H3
InChIKeyIOLAVNYPIHNEAT-UHFFFAOYSA-N
XLogP10.96
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-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-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-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 164840921
4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(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 170663024
[4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-nonaen-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane
CID 170546623
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 170546530
4-tert-butyl-8,14,18-tris(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-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 174112722
4,18-ditert-butyl-11-(9-phenylcarbazol-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 164936352
4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163960508
11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)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 177276954
11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 161393837
11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 166562755
8-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 170663092

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 174008197) is 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4-c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.
What is the InChIKey of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 IOLAVNYPIHNEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47BN2/c1-46(2,3)30-18-22-33(23-19-30)50-43-25-21-32(48(7,8)9)27-40(43)49-39-26-31(47(4,5)6)20-24-35(39)38-28-34(29-44(50)45(38)49)51-41-16-12-10-14-36(41)37-15-11-13-17-42(37)51/h10-29H,1-9H3.
What are the key properties of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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?
4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 662.73 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-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 174008197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).