6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

C52H30N4S4 — CID 136727664

IUPAC6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
SMILESc1csc(-c2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(-c3cccs3)ccc62)-c2cc(-c3cccs3)ccc2-5)c2cc(-c3cccs3)ccc42)c1
InChIInChI=1S/C52H30N4S4/c1-5-49(57-17-1)29-9-13-33-37(21-29)45-25-42-34-14-10-30(50-6-2-18-58-50)22-38(34)47(54-42)27-44-36-16-12-32(52-8-4-20-60-52)24-40(36)48(56-44)28-43-35-15-11-31(51-7-3-19-59-51)23-39(35)46(55-43)26-41(33)53-45/h1-28,53,56H/b41-26-,42-25-,43-28-,44-27-,45-25-,46-26-,47-27-,48-28-
InChIKeyLCZKPNPWYUFBPL-MQJHBRFVSA-N
MW839.11 g/mol
LogP16.20
Rot. Bonds4

About 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 136727664) has the molecular formula C52H30N4S4 and a molecular weight of 839.11 g/mol. Its IUPAC name is 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
PubChem CID136727664
Molecular FormulaC52H30N4S4
Molecular Weight839.11 g/mol
Exact Mass838.14
IUPAC Name6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
SMILESc1csc(-c2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(-c3cccs3)ccc62)-c2cc(-c3cccs3)ccc2-5)c2cc(-c3cccs3)ccc42)c1
InChIInChI=1S/C52H30N4S4/c1-5-49(57-17-1)29-9-13-33-37(21-29)45-25-42-34-14-10-30(50-6-2-18-58-50)22-38(34)47(54-42)27-44-36-16-12-32(52-8-4-20-60-52)24-40(36)48(56-44)28-43-35-15-11-31(51-7-3-19-59-51)23-39(35)46(55-43)26-41(33)53-45/h1-28,53,56H/b41-26-,42-25-,43-28-,44-27-,45-25-,46-26-,47-27-,48-28-
InChIKeyLCZKPNPWYUFBPL-MQJHBRFVSA-N
XLogP16.20
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.11
LogP ≤ 516.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene with MolForge

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37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The IUPAC name of 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 136727664) is 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.
What is the SMILES notation for 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The canonical SMILES for 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is c1csc(-c2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(-c3cccs3)ccc62)-c2cc(-c3cccs3)ccc2-5)c2cc(-c3cccs3)ccc42)c1.
What is the InChIKey of 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The InChIKey is LCZKPNPWYUFBPL-MQJHBRFVSA-N. The full InChI is InChI=1S/C52H30N4S4/c1-5-49(57-17-1)29-9-13-33-37(21-29)45-25-42-34-14-10-30(50-6-2-18-58-50)22-38(34)47(54-42)27-44-36-16-12-32(52-8-4-20-60-52)24-40(36)48(56-44)28-43-35-15-11-31(51-7-3-19-59-51)23-39(35)46(55-43)26-41(33)53-45/h1-28,53,56H/b41-26-,42-25-,43-28-,44-27-,45-25-,46-26-,47-27-,48-28-.
What are the key properties of 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 839.11 g/mol, XLogP of 16.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetrathiophen-2-yl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 136727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).