(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene

C39H36N2O2S2 — CID 139165367

IUPAC(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)C(C)(C)c3ccc([nH]3)[C@H](c3ccc(OC)cc3)c3ccc(s3)/C(C)=C(/C)c3ccc2s3)cc1
InChIInChI=1S/C39H36N2O2S2/c1-23-24(2)32-18-20-34(45-32)38(26-9-13-28(43-6)14-10-26)30-16-22-36(41-30)39(3,4)35-21-15-29(40-35)37(33-19-17-31(23)44-33)25-7-11-27(42-5)12-8-25/h7-22,37,40H,1-6H3/b24-23-,38-30-/t37-/m0/s1
InChIKeyWAVAUDAYYAUKJA-AJRSOESUSA-N
MW628.86 g/mol
LogP10.35
Rot. Bonds4

About (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene

(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene (PubChem CID 139165367) has the molecular formula C39H36N2O2S2 and a molecular weight of 628.86 g/mol. Its IUPAC name is (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene
PubChem CID139165367
Molecular FormulaC39H36N2O2S2
Molecular Weight628.86 g/mol
Exact Mass628.22
IUPAC Name(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)C(C)(C)c3ccc([nH]3)[C@H](c3ccc(OC)cc3)c3ccc(s3)/C(C)=C(/C)c3ccc2s3)cc1
InChIInChI=1S/C39H36N2O2S2/c1-23-24(2)32-18-20-34(45-32)38(26-9-13-28(43-6)14-10-26)30-16-22-36(41-30)39(3,4)35-21-15-29(40-35)37(33-19-17-31(23)44-33)25-7-11-27(42-5)12-8-25/h7-22,37,40H,1-6H3/b24-23-,38-30-/t37-/m0/s1
InChIKeyWAVAUDAYYAUKJA-AJRSOESUSA-N
XLogP10.35
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene?
The IUPAC name of (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene (CID 139165367) is (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene.
What is the SMILES notation for (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene?
The canonical SMILES for (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene is COc1ccc(/C2=C3\C=CC(=N3)C(C)(C)c3ccc([nH]3)[C@H](c3ccc(OC)cc3)c3ccc(s3)/C(C)=C(/C)c3ccc2s3)cc1.
What is the InChIKey of (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene?
The InChIKey is WAVAUDAYYAUKJA-AJRSOESUSA-N. The full InChI is InChI=1S/C39H36N2O2S2/c1-23-24(2)32-18-20-34(45-32)38(26-9-13-28(43-6)14-10-26)30-16-22-36(41-30)39(3,4)35-21-15-29(40-35)37(33-19-17-31(23)44-33)25-7-11-27(42-5)12-8-25/h7-22,37,40H,1-6H3/b24-23-,38-30-/t37-/m0/s1.
What are the key properties of (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene?
(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene has a molecular weight of 628.86 g/mol, XLogP of 10.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene is sourced from PubChem (CID 139165367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).