14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine

C48H38BN3S — CID 164708560

IUPAC14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine
SMILESCC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3sc4ccccc4c32)cc1
InChIInChI=1S/C48H38BN3S/c1-48(2,3)33-27-29-37(30-28-33)52-43-32-38(50(34-17-7-4-8-18-34)35-19-9-5-10-20-35)31-42-45(43)49(47-46(52)39-23-13-16-26-44(39)53-47)40-24-14-15-25-41(40)51(42)36-21-11-6-12-22-36/h4-32H,1-3H3
InChIKeyLBKKMFWCTRWJQV-UHFFFAOYSA-N
MW699.73 g/mol
LogP11.75
Rot. Bonds5

About 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine

14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine (PubChem CID 164708560) has the molecular formula C48H38BN3S and a molecular weight of 699.73 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine.

Molecular Properties

Compound Name14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine
PubChem CID164708560
Molecular FormulaC48H38BN3S
Molecular Weight699.73 g/mol
Exact Mass699.29
IUPAC Name14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine
SMILESCC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3sc4ccccc4c32)cc1
InChIInChI=1S/C48H38BN3S/c1-48(2,3)33-27-29-37(30-28-33)52-43-32-38(50(34-17-7-4-8-18-34)35-19-9-5-10-20-35)31-42-45(43)49(47-46(52)39-23-13-16-26-44(39)53-47)40-24-14-15-25-41(40)51(42)36-21-11-6-12-22-36/h4-32H,1-3H3
InChIKeyLBKKMFWCTRWJQV-UHFFFAOYSA-N
XLogP11.75
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine with MolForge

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Related Compounds

15,24-ditert-butyl-12,18,21,27-tetrakis(4-tert-butylphenyl)-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene;15,24-ditert-butyl-12,18,21,27-tetrakis(4-tert-butylphenyl)-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene;15-N,15-N,24-N,24-N,12,18,21,27-octakis-phenyl-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene-15,24-diamine;15-N,15-N,24-N,24-N,12,18,21,27-octakis-phenyl-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene-15,24-diamine;12,18,21,27-tetraphenyl-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene;12,18,21,27-tetraphenyl-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene
CID 163558784
18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 170520001
18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 170520030
18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
CID 167378910
7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-21,21,24,24-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
CID 164931198
18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 174118135
7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
CID 164847110
18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 164735514
N,N,8,14-tetrakis(4-tert-butylphenyl)-20-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
CID 172530517
8-tert-butyl-12-dibenzothiophen-2-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
CID 176813046
N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
CID 167372865
18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
CID 170654185

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine?
The IUPAC name of 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine (CID 164708560) is 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine.
What is the SMILES notation for 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine?
The canonical SMILES for 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3sc4ccccc4c32)cc1.
What is the InChIKey of 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine?
The InChIKey is LBKKMFWCTRWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38BN3S/c1-48(2,3)33-27-29-37(30-28-33)52-43-32-38(50(34-17-7-4-8-18-34)35-19-9-5-10-20-35)31-42-45(43)49(47-46(52)39-23-13-16-26-44(39)53-47)40-24-14-15-25-41(40)51(42)36-21-11-6-12-22-36/h4-32H,1-3H3.
What are the key properties of 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine?
14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine has a molecular weight of 699.73 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine is sourced from PubChem (CID 164708560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).