(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene

C42H32N2O3S2 — CID 177441942

IUPAC(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)c3ccc(s3)/C=C\c3ccc2s3)cc1
InChIInChI=1S/C42H32N2O3S2/c1-45-29-10-4-26(5-11-29)40-34-20-22-36(43-34)41(27-6-12-30(46-2)13-7-27)38-24-18-32(48-38)16-17-33-19-25-39(49-33)42(37-23-21-35(40)44-37)28-8-14-31(47-3)15-9-28/h4-25,43H,1-3H3/b17-16-,32-16+,33-17-,40-34-,40-35-,41-36-,41-38+,42-37-,42-39-
InChIKeyNRHWEMAKMWBHOO-VIOSGTGYSA-N
MW676.86 g/mol
LogP8.56
Rot. Bonds6

About (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene

(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene (PubChem CID 177441942) has the molecular formula C42H32N2O3S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene.

Molecular Properties

Compound Name(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
PubChem CID177441942
Molecular FormulaC42H32N2O3S2
Molecular Weight676.86 g/mol
Exact Mass676.19
IUPAC Name(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)c3ccc(s3)/C=C\c3ccc2s3)cc1
InChIInChI=1S/C42H32N2O3S2/c1-45-29-10-4-26(5-11-29)40-34-20-22-36(43-34)41(27-6-12-30(46-2)13-7-27)38-24-18-32(48-38)16-17-33-19-25-39(49-33)42(37-23-21-35(40)44-37)28-8-14-31(47-3)15-9-28/h4-25,43H,1-3H3/b17-16-,32-16+,33-17-,40-34-,40-35-,41-36-,41-38+,42-37-,42-39-
InChIKeyNRHWEMAKMWBHOO-VIOSGTGYSA-N
XLogP8.56
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene with MolForge

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7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
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2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
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palladium(2+);2,7,12,17-tetrakis(4-methoxyphenyl)-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate
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(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
CID 177447919

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene?
The IUPAC name of (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene (CID 177441942) is (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene.
What is the SMILES notation for (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene?
The canonical SMILES for (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene is COc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)c3ccc(s3)/C=C\c3ccc2s3)cc1.
What is the InChIKey of (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene?
The InChIKey is NRHWEMAKMWBHOO-VIOSGTGYSA-N. The full InChI is InChI=1S/C42H32N2O3S2/c1-45-29-10-4-26(5-11-29)40-34-20-22-36(43-34)41(27-6-12-30(46-2)13-7-27)38-24-18-32(48-38)16-17-33-19-25-39(49-33)42(37-23-21-35(40)44-37)28-8-14-31(47-3)15-9-28/h4-25,43H,1-3H3/b17-16-,32-16+,33-17-,40-34-,40-35-,41-36-,41-38+,42-37-,42-39-.
What are the key properties of (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene?
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene has a molecular weight of 676.86 g/mol, XLogP of 8.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene is sourced from PubChem (CID 177441942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).