4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene

C46H42Br4N2O4S2 — CID 10629954

IUPAC4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)C2)cc1
InChIInChI=1S/C46H42Br4N2O4S2/c1-31-3-7-45(8-4-31)57(53,54)51-27-37-11-33(23-47)15-41(19-37)43-17-35(25-49)13-39(21-43)29-52(58(55,56)46-9-5-32(2)6-10-46)30-40-14-36(26-50)18-44(22-40)42-16-34(24-48)12-38(20-42)28-51/h3-22H,23-30H2,1-2H3
InChIKeyQBMBIOVDYRBDID-UHFFFAOYSA-N
MW1070.60 g/mol
LogP12.31
Rot. Bonds8

About 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene

4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene (PubChem CID 10629954) has the molecular formula C46H42Br4N2O4S2 and a molecular weight of 1070.60 g/mol. Its IUPAC name is 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene.

Molecular Properties

Compound Name4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
PubChem CID10629954
Molecular FormulaC46H42Br4N2O4S2
Molecular Weight1070.60 g/mol
Exact Mass1065.93
IUPAC Name4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)C2)cc1
InChIInChI=1S/C46H42Br4N2O4S2/c1-31-3-7-45(8-4-31)57(53,54)51-27-37-11-33(23-47)15-41(19-37)43-17-35(25-49)13-39(21-43)29-52(58(55,56)46-9-5-32(2)6-10-46)30-40-14-36(26-50)18-44(22-40)42-16-34(24-48)12-38(20-42)28-51/h3-22H,23-30H2,1-2H3
InChIKeyQBMBIOVDYRBDID-UHFFFAOYSA-N
XLogP12.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.60
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene with MolForge

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Related Compounds

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CID 100934368
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
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3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene
CID 100934370
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene?
The IUPAC name of 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene (CID 10629954) is 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene.
What is the SMILES notation for 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene?
The canonical SMILES for 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene is Cc1ccc(S(=O)(=O)N2Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(CBr)cc(c3)-c3cc(CBr)cc(c3)C2)cc1.
What is the InChIKey of 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene?
The InChIKey is QBMBIOVDYRBDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Br4N2O4S2/c1-31-3-7-45(8-4-31)57(53,54)51-27-37-11-33(23-47)15-41(19-37)43-17-35(25-49)13-39(21-43)29-52(58(55,56)46-9-5-32(2)6-10-46)30-40-14-36(26-50)18-44(22-40)42-16-34(24-48)12-38(20-42)28-51/h3-22H,23-30H2,1-2H3.
What are the key properties of 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene?
4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene has a molecular weight of 1070.60 g/mol, XLogP of 12.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene is sourced from PubChem (CID 10629954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).