11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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

C58H57N3S — CID 177078585

IUPAC11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccc(C(C)C)cc14)C3c1ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)cc1N2c1ccc(C(C)C)cc1
InChIInChI=1S/C58H57N3S/c1-35(2)40-18-23-45(24-19-40)59(47-17-13-14-42(32-47)37(5)6)48-27-28-49-51(34-48)60(46-25-20-41(21-26-46)36(3)4)52-30-39(9)31-53-56(52)55(49)58-57(61(53)44-15-11-10-12-16-44)50-33-43(38(7)8)22-29-54(50)62-58/h10-38,55H,1-9H3
InChIKeyIGQMHIPMZBQTEM-UHFFFAOYSA-N
MW828.18 g/mol
LogP17.92
Rot. Bonds9

About 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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

11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 (PubChem CID 177078585) has the molecular formula C58H57N3S and a molecular weight of 828.18 g/mol. Its IUPAC name is 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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.

Molecular Properties

Compound Name11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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
PubChem CID177078585
Molecular FormulaC58H57N3S
Molecular Weight828.18 g/mol
Exact Mass827.43
IUPAC Name11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccc(C(C)C)cc14)C3c1ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)cc1N2c1ccc(C(C)C)cc1
InChIInChI=1S/C58H57N3S/c1-35(2)40-18-23-45(24-19-40)59(47-17-13-14-42(32-47)37(5)6)48-27-28-49-51(34-48)60(46-25-20-41(21-26-46)36(3)4)52-30-39(9)31-53-56(52)55(49)58-57(61(53)44-15-11-10-12-16-44)50-33-43(38(7)8)22-29-54(50)62-58/h10-38,55H,1-9H3
InChIKeyIGQMHIPMZBQTEM-UHFFFAOYSA-N
XLogP17.92
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.18
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 with MolForge

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Related Compounds

11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-oxa-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 177071709
18-tert-butyl-8,14-bis(4-tert-butylphenyl)-4-propan-2-yl-22-thia-8,14-diazahexacyclo[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-decaene
CID 177078636
8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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-decaene
CID 177078659
N,N-diphenyl-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-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-nonaen-11-amine
CID 157213018
N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine
CID 177260338
N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;14-naphthalen-2-yl-N,N,8-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;14-naphthalen-2-yl-N,N,8-tris(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N,N,8-tris(4-methylphenyl)-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),10,12,15,17,19-nonaen-5-amine
CID 163662544
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164833161
N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-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-nonaen-11-amine
CID 158133861
9,9-dimethyl-10-(3-propan-2-ylphenyl)acridine;N,N-diphenyl-3-propan-2-ylaniline;5-methyl-10-(3-propan-2-ylphenyl)phenazine;10-(4-propan-2-ylphenyl)phenothiazine;10-(3-propan-2-ylphenyl)phenoxazine
CID 164993931
8,14-bis(2,4-dimethylphenyl)-11-methyl-N,N-diphenyl-18-triphenylsilyl-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-5-amine;[8-(2,4-dimethylphenyl)-11,18-dimethyl-14-(4-methylphenyl)-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-4-yl]-triphenylsilane;[8-(2,4-dimethylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-triphenylsilane;[8-(2,4-dimethylphenyl)-11-methyl-18-propan-2-yl-14-(4-propan-2-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-nonaen-4-yl]-triphenylsilane
CID 163869412
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792

Frequently Asked Questions

What is the IUPAC name of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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?
The IUPAC name of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 177078585) is 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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.
What is the SMILES notation for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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?
The canonical SMILES for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 is Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccc(C(C)C)cc14)C3c1ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)cc1N2c1ccc(C(C)C)cc1.
What is the InChIKey of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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?
The InChIKey is IGQMHIPMZBQTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3S/c1-35(2)40-18-23-45(24-19-40)59(47-17-13-14-42(32-47)37(5)6)48-27-28-49-51(34-48)60(46-25-20-41(21-26-46)36(3)4)52-30-39(9)31-53-56(52)55(49)58-57(61(53)44-15-11-10-12-16-44)50-33-43(38(7)8)22-29-54(50)62-58/h10-38,55H,1-9H3.
What are the key properties of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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?
11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 has a molecular weight of 828.18 g/mol, XLogP of 17.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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 is sourced from PubChem (CID 177078585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).