6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene

C28H28N2S — CID 102580108

IUPAC6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene
SMILESCC(C)(C)c1ccc2c(c1)[nH]c1c3[nH]c4cc(C(C)(C)C)ccc4c3c3cscc3c21
InChIInChI=1S/C28H28N2S/c1-27(2,3)15-7-9-17-21(11-15)29-25-23(17)19-13-31-14-20(19)24-18-10-8-16(28(4,5)6)12-22(18)30-26(24)25/h7-14,29-30H,1-6H3
InChIKeyHRGZEYOQOVUWRR-UHFFFAOYSA-N
MW424.61 g/mol
LogP8.77
Rot. Bonds

About 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene

6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene (PubChem CID 102580108) has the molecular formula C28H28N2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene.

Molecular Properties

Compound Name6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene
PubChem CID102580108
Molecular FormulaC28H28N2S
Molecular Weight424.61 g/mol
Exact Mass424.20
IUPAC Name6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene
SMILESCC(C)(C)c1ccc2c(c1)[nH]c1c3[nH]c4cc(C(C)(C)C)ccc4c3c3cscc3c21
InChIInChI=1S/C28H28N2S/c1-27(2,3)15-7-9-17-21(11-15)29-25-23(17)19-13-31-14-20(19)24-18-10-8-16(28(4,5)6)12-22(18)30-26(24)25/h7-14,29-30H,1-6H3
InChIKeyHRGZEYOQOVUWRR-UHFFFAOYSA-N
XLogP8.77
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene with MolForge

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Related Compounds

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CID 135581724
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
7,23,33,49-tetratert-butyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.020,25.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18,20(25),21,23,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
CID 137286351
5-tert-butyl-3-methyl-2H-isoindol-1-amine
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9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
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CID 21131531
17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
CID 11759995

Frequently Asked Questions

What is the IUPAC name of 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene?
The IUPAC name of 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene (CID 102580108) is 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene.
What is the SMILES notation for 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene?
The canonical SMILES for 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene is CC(C)(C)c1ccc2c(c1)[nH]c1c3[nH]c4cc(C(C)(C)C)ccc4c3c3cscc3c21.
What is the InChIKey of 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene?
The InChIKey is HRGZEYOQOVUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2S/c1-27(2,3)15-7-9-17-21(11-15)29-25-23(17)19-13-31-14-20(19)24-18-10-8-16(28(4,5)6)12-22(18)30-26(24)25/h7-14,29-30H,1-6H3.
What are the key properties of 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene?
6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene has a molecular weight of 424.61 g/mol, XLogP of 8.77, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene is sourced from PubChem (CID 102580108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).