33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene

C48H32N16 — CID 24991682

IUPAC33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene
SMILESc1ccc(Cn2c3nc4c(ncnc42)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c-3ncnc4n2Cc2ccccc2)cc1
InChIInChI=1S/C48H32N16/c1-5-13-29(14-6-1)21-61-41-37-34(50-25-53-41)46-59-39-36(52-28-55-43(39)63(46)23-31-17-9-3-10-18-31)48-60-40-35(51-27-56-44(40)64(48)24-32-19-11-4-12-20-32)47-58-38-33(45(61)57-37)49-26-54-42(38)62(47)22-30-15-7-2-8-16-30/h1-20,25-28H,21-24H2/b45-33-,46-34-,47-35-,48-36+
InChIKeyBOWWPUXPANLDFD-BYDWAJOOSA-N
MW832.90 g/mol
LogP7.42
Rot. Bonds8

About 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene

33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene (PubChem CID 24991682) has the molecular formula C48H32N16 and a molecular weight of 832.90 g/mol. Its IUPAC name is 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene.

Molecular Properties

Compound Name33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene
PubChem CID24991682
Molecular FormulaC48H32N16
Molecular Weight832.90 g/mol
Exact Mass832.30
IUPAC Name33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene
SMILESc1ccc(Cn2c3nc4c(ncnc42)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c-3ncnc4n2Cc2ccccc2)cc1
InChIInChI=1S/C48H32N16/c1-5-13-29(14-6-1)21-61-41-37-34(50-25-53-41)46-59-39-36(52-28-55-43(39)63(46)23-31-17-9-3-10-18-31)48-60-40-35(51-27-56-44(40)64(48)24-32-19-11-4-12-20-32)47-58-38-33(45(61)57-37)49-26-54-42(38)62(47)22-30-15-7-2-8-16-30/h1-20,25-28H,21-24H2/b45-33-,46-34-,47-35-,48-36+
InChIKeyBOWWPUXPANLDFD-BYDWAJOOSA-N
XLogP7.42
TPSA174.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.90
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene with MolForge

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Related Compounds

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9-Benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine
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9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
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9-[[4-[(6-Aminopurin-9-yl)methyl]phenyl]methyl]purin-6-amine
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9-benzyl-6-[(Z)-2-(9-benzylpurin-6-yl)ethenyl]purine
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9-Benzyl-6,8-diphenyl-9H-purine
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8,8'-Bis(9-benzyl-6-phenylpurine)
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6-(4-Fluorophenyl)-9-[4-[6-(4-fluorophenyl)purin-9-yl]but-2-ynyl]purine
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2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine
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8-[2-[6-(1,1-Difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 157050818

Frequently Asked Questions

What is the IUPAC name of 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene?
The IUPAC name of 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene (CID 24991682) is 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene.
What is the SMILES notation for 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene?
The canonical SMILES for 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene is c1ccc(Cn2c3nc4c(ncnc42)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c(ncnc4n2Cc2ccccc2)-c2nc4c-3ncnc4n2Cc2ccccc2)cc1.
What is the InChIKey of 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene?
The InChIKey is BOWWPUXPANLDFD-BYDWAJOOSA-N. The full InChI is InChI=1S/C48H32N16/c1-5-13-29(14-6-1)21-61-41-37-34(50-25-53-41)46-59-39-36(52-28-55-43(39)63(46)23-31-17-9-3-10-18-31)48-60-40-35(51-27-56-44(40)64(48)24-32-19-11-4-12-20-32)47-58-38-33(45(61)57-37)49-26-54-42(38)62(47)22-30-15-7-2-8-16-30/h1-20,25-28H,21-24H2/b45-33-,46-34-,47-35-,48-36+.
What are the key properties of 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene?
33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene has a molecular weight of 832.90 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 33,34,35,36-tetrabenzyl-3,5,8,11,13,16,19,21,24,27,29,32,33,34,35,36-hexadecazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene is sourced from PubChem (CID 24991682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).