13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C42H32N2S2 — CID 58339864

IUPAC13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESC/C=C/c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(/C=C/C)ccc2c1n4-c1ccc(C)cc1
InChIInChI=1S/C42H32N2S2/c1-5-7-27-13-19-31-37(21-27)45-41-33-23-36-34(24-35(33)43(39(31)41)29-15-9-25(3)10-16-29)42-40(44(36)30-17-11-26(4)12-18-30)32-20-14-28(8-6-2)22-38(32)46-42/h5-24H,1-4H3/b7-5+,8-6+
InChIKeyCTVCNHJDTPJPIJ-KQQUZDAGSA-N
MW628.87 g/mol
LogP12.99
Rot. Bonds4

About 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 58339864) has the molecular formula C42H32N2S2 and a molecular weight of 628.87 g/mol. Its IUPAC name is 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
PubChem CID58339864
Molecular FormulaC42H32N2S2
Molecular Weight628.87 g/mol
Exact Mass628.20
IUPAC Name13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESC/C=C/c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(/C=C/C)ccc2c1n4-c1ccc(C)cc1
InChIInChI=1S/C42H32N2S2/c1-5-7-27-13-19-31-37(21-27)45-41-33-23-36-34(24-35(33)43(39(31)41)29-15-9-25(3)10-16-29)42-40(44(36)30-17-11-26(4)12-18-30)32-20-14-28(8-6-2)22-38(32)46-42/h5-24H,1-4H3/b7-5+,8-6+
InChIKeyCTVCNHJDTPJPIJ-KQQUZDAGSA-N
XLogP12.99
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.87
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The IUPAC name of 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 58339864) is 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The canonical SMILES for 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is C/C=C/c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(/C=C/C)ccc2c1n4-c1ccc(C)cc1.
What is the InChIKey of 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The InChIKey is CTVCNHJDTPJPIJ-KQQUZDAGSA-N. The full InChI is InChI=1S/C42H32N2S2/c1-5-7-27-13-19-31-37(21-27)45-41-33-23-36-34(24-35(33)43(39(31)41)29-15-9-25(3)10-16-29)42-40(44(36)30-17-11-26(4)12-18-30)32-20-14-28(8-6-2)22-38(32)46-42/h5-24H,1-4H3/b7-5+,8-6+.
What are the key properties of 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 628.87 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-bis(4-methylphenyl)-8,21-bis[(E)-prop-1-enyl]-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58339864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).