7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene

C48H38N2O6S2 — CID 122202639

IUPAC7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene
SMILESCOc1ccc2c(ccc3c2c2c4c5c6ccc(OC)cc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4c4cc(C)c(C)cc4c2n3S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C48H38N2O6S2/c1-27-7-15-35(16-8-27)57(51,52)49-41-21-11-31-25-33(55-5)13-19-37(31)43(41)45-46-44-38-20-14-34(56-6)26-32(38)12-22-42(44)50(58(53,54)36-17-9-28(2)10-18-36)48(46)40-24-30(4)29(3)23-39(40)47(45)49/h7-26H,1-6H3
InChIKeyLXVRKUWGHGEFJL-UHFFFAOYSA-N
MW802.97 g/mol
LogP11.09
Rot. Bonds6

About 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene

7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene (PubChem CID 122202639) has the molecular formula C48H38N2O6S2 and a molecular weight of 802.97 g/mol. Its IUPAC name is 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene.

Molecular Properties

Compound Name7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene
PubChem CID122202639
Molecular FormulaC48H38N2O6S2
Molecular Weight802.97 g/mol
Exact Mass802.22
IUPAC Name7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene
SMILESCOc1ccc2c(ccc3c2c2c4c5c6ccc(OC)cc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4c4cc(C)c(C)cc4c2n3S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C48H38N2O6S2/c1-27-7-15-35(16-8-27)57(51,52)49-41-21-11-31-25-33(55-5)13-19-37(31)43(41)45-46-44-38-20-14-34(56-6)26-32(38)12-22-42(44)50(58(53,54)36-17-9-28(2)10-18-36)48(46)40-24-30(4)29(3)23-39(40)47(45)49/h7-26H,1-6H3
InChIKeyLXVRKUWGHGEFJL-UHFFFAOYSA-N
XLogP11.09
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene with MolForge

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Related Compounds

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CID 177415197
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3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
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CID 110169571
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole
CID 162398288
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
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5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
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2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071

Frequently Asked Questions

What is the IUPAC name of 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene?
The IUPAC name of 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene (CID 122202639) is 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene.
What is the SMILES notation for 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene?
The canonical SMILES for 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene is COc1ccc2c(ccc3c2c2c4c5c6ccc(OC)cc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4c4cc(C)c(C)cc4c2n3S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene?
The InChIKey is LXVRKUWGHGEFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O6S2/c1-27-7-15-35(16-8-27)57(51,52)49-41-21-11-31-25-33(55-5)13-19-37(31)43(41)45-46-44-38-20-14-34(56-6)26-32(38)12-22-42(44)50(58(53,54)36-17-9-28(2)10-18-36)48(46)40-24-30(4)29(3)23-39(40)47(45)49/h7-26H,1-6H3.
What are the key properties of 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene?
7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene has a molecular weight of 802.97 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene is sourced from PubChem (CID 122202639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).