13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene

C48H40S2 — CID 134692148

IUPAC13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene
SMILESCC(C)(C)c1ccc(C2c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)C(c2ccc(C(C)(C)C)cc2)c2c-5sc3ccccc23)cc1
InChIInChI=1S/C48H40S2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26,41-42H,1-6H3
InChIKeyRWZPHDTWPDAUPN-UHFFFAOYSA-N
MW680.98 g/mol
LogP14.19
Rot. Bonds2

About 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene

13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene (PubChem CID 134692148) has the molecular formula C48H40S2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene.

Molecular Properties

Compound Name13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene
PubChem CID134692148
Molecular FormulaC48H40S2
Molecular Weight680.98 g/mol
Exact Mass680.26
IUPAC Name13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene
SMILESCC(C)(C)c1ccc(C2c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)C(c2ccc(C(C)(C)C)cc2)c2c-5sc3ccccc23)cc1
InChIInChI=1S/C48H40S2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26,41-42H,1-6H3
InChIKeyRWZPHDTWPDAUPN-UHFFFAOYSA-N
XLogP14.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene with MolForge

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Related Compounds

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CID 144577714
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CID 122386522
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CID 66684505
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3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
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15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
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Frequently Asked Questions

What is the IUPAC name of 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene?
The IUPAC name of 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene (CID 134692148) is 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene.
What is the SMILES notation for 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene?
The canonical SMILES for 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene is CC(C)(C)c1ccc(C2c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)C(c2ccc(C(C)(C)C)cc2)c2c-5sc3ccccc23)cc1.
What is the InChIKey of 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene?
The InChIKey is RWZPHDTWPDAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40S2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26,41-42H,1-6H3.
What are the key properties of 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene?
13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene has a molecular weight of 680.98 g/mol, XLogP of 14.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis(4-tert-butylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene is sourced from PubChem (CID 134692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).