9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene

C50H32N2S6 — CID 58339835

IUPAC9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(-c2cc3sc4c(sc5c6cc7c(cc6n(-c6ccc(C)cc6)c54)c4sc5c6sc(-c8ccc(C)cc8)cc6sc5c4n7-c4ccc(C)cc4)c3s2)cc1
InChIInChI=1S/C50H32N2S6/c1-25-5-13-29(14-6-25)37-23-39-45(53-37)49-47(55-39)41-43(57-49)33-21-36-34(22-35(33)51(41)31-17-9-27(3)10-18-31)44-42(52(36)32-19-11-28(4)12-20-32)48-50(58-44)46-40(56-48)24-38(54-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3
InChIKeyJCMBTZVRPJYUCG-UHFFFAOYSA-N
MW853.22 g/mol
LogP17.43
Rot. Bonds4

About 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene

9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene (PubChem CID 58339835) has the molecular formula C50H32N2S6 and a molecular weight of 853.22 g/mol. Its IUPAC name is 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene.

Molecular Properties

Compound Name9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
PubChem CID58339835
Molecular FormulaC50H32N2S6
Molecular Weight853.22 g/mol
Exact Mass852.09
IUPAC Name9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(-c2cc3sc4c(sc5c6cc7c(cc6n(-c6ccc(C)cc6)c54)c4sc5c6sc(-c8ccc(C)cc8)cc6sc5c4n7-c4ccc(C)cc4)c3s2)cc1
InChIInChI=1S/C50H32N2S6/c1-25-5-13-29(14-6-25)37-23-39-45(53-37)49-47(55-39)41-43(57-49)33-21-36-34(22-35(33)51(41)31-17-9-27(3)10-18-31)44-42(52(36)32-19-11-28(4)12-20-32)48-50(58-44)46-40(56-48)24-38(54-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3
InChIKeyJCMBTZVRPJYUCG-UHFFFAOYSA-N
XLogP17.43
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.22
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene with MolForge

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Related Compounds

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CID 58339838
CID 58339838
CID 58339893
CID 58339893
CID 58339983
CID 58339983
CID 58340096
CID 58340096
CID 66585231
CID 66585231
CID 71004821
CID 71004821
CID 71004833
CID 71004833
CID 71004837
CID 71004837
CID 71004845
CID 71004845
CID 88907597
CID 88907597

Frequently Asked Questions

What is the IUPAC name of 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The IUPAC name of 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene (CID 58339835) is 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene.
What is the SMILES notation for 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The canonical SMILES for 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene is Cc1ccc(-c2cc3sc4c(sc5c6cc7c(cc6n(-c6ccc(C)cc6)c54)c4sc5c6sc(-c8ccc(C)cc8)cc6sc5c4n7-c4ccc(C)cc4)c3s2)cc1.
What is the InChIKey of 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The InChIKey is JCMBTZVRPJYUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S6/c1-25-5-13-29(14-6-25)37-23-39-45(53-37)49-47(55-39)41-43(57-49)33-21-36-34(22-35(33)51(41)31-17-9-27(3)10-18-31)44-42(52(36)32-19-11-28(4)12-20-32)48-50(58-44)46-40(56-48)24-38(54-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3.
What are the key properties of 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene has a molecular weight of 853.22 g/mol, XLogP of 17.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15,24,30-tetrakis(4-methylphenyl)-5,8,12,20,23,27-hexathia-15,30-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene is sourced from PubChem (CID 58339835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).