24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene

C30H20B2Cl2S2 — CID 174075338

IUPAC24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene
SMILESCSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(ccc4ccc5ccc6ccccc6c5c43)cc21
InChIInChI=1S/C30H20B2Cl2S2/c1-35-31-23-13-20-12-11-19-10-9-18-8-7-17-5-3-4-6-21(17)29(18)30(19)22(20)14-24(23)32(36-2)26-16-28(34)27(33)15-25(26)31/h3-16H,1-2H3
InChIKeyBIEQADSIACRGDY-UHFFFAOYSA-N
MW537.15 g/mol
LogP6.86
Rot. Bonds2

About 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene

24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene (PubChem CID 174075338) has the molecular formula C30H20B2Cl2S2 and a molecular weight of 537.15 g/mol. Its IUPAC name is 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene.

Molecular Properties

Compound Name24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene
PubChem CID174075338
Molecular FormulaC30H20B2Cl2S2
Molecular Weight537.15 g/mol
Exact Mass536.06
IUPAC Name24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene
SMILESCSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(ccc4ccc5ccc6ccccc6c5c43)cc21
InChIInChI=1S/C30H20B2Cl2S2/c1-35-31-23-13-20-12-11-19-10-9-18-8-7-17-5-3-4-6-21(17)29(18)30(19)22(20)14-24(23)32(36-2)26-16-28(34)27(33)15-25(26)31/h3-16H,1-2H3
InChIKeyBIEQADSIACRGDY-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene with MolForge

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Related Compounds

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CID 174075266
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene
CID 177412362
9-(2-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene?
The IUPAC name of 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene (CID 174075338) is 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene.
What is the SMILES notation for 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene?
The canonical SMILES for 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene is CSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(ccc4ccc5ccc6ccccc6c5c43)cc21.
What is the InChIKey of 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene?
The InChIKey is BIEQADSIACRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20B2Cl2S2/c1-35-31-23-13-20-12-11-19-10-9-18-8-7-17-5-3-4-6-21(17)29(18)30(19)22(20)14-24(23)32(36-2)26-16-28(34)27(33)15-25(26)31/h3-16H,1-2H3.
What are the key properties of 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene?
24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene has a molecular weight of 537.15 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene is sourced from PubChem (CID 174075338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).