6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene

C38H23IS — CID 163523967

IUPAC6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene
SMILESCCc1cc2cc3c(cc2cc1CC)c1ccc2ccc4c5sc(I)cc5c5ccc6ccc3c3c6c5c4c2c13
InChIInChI=1S/C38H23IS/c1-3-18-13-22-15-28-24-9-5-20-7-11-26-30-17-31(39)40-38(30)27-12-8-21-6-10-25(29(28)16-23(22)14-19(18)4-2)35-33(21)37(27)36(26)32(20)34(24)35/h5-17H,3-4H2,1-2H3
InChIKeyDNDNMIQYVDUFAE-UHFFFAOYSA-N
MW638.57 g/mol
LogP12.17
Rot. Bonds2

About 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene

6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene (PubChem CID 163523967) has the molecular formula C38H23IS and a molecular weight of 638.57 g/mol. Its IUPAC name is 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene.

Molecular Properties

Compound Name6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene
PubChem CID163523967
Molecular FormulaC38H23IS
Molecular Weight638.57 g/mol
Exact Mass638.06
IUPAC Name6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene
SMILESCCc1cc2cc3c(cc2cc1CC)c1ccc2ccc4c5sc(I)cc5c5ccc6ccc3c3c6c5c4c2c13
InChIInChI=1S/C38H23IS/c1-3-18-13-22-15-28-24-9-5-20-7-11-26-30-17-31(39)40-38(30)27-12-8-21-6-10-25(29(28)16-23(22)14-19(18)4-2)35-33(21)37(27)36(26)32(20)34(24)35/h5-17H,3-4H2,1-2H3
InChIKeyDNDNMIQYVDUFAE-UHFFFAOYSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene?
The IUPAC name of 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene (CID 163523967) is 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene.
What is the SMILES notation for 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene?
The canonical SMILES for 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene is CCc1cc2cc3c(cc2cc1CC)c1ccc2ccc4c5sc(I)cc5c5ccc6ccc3c3c6c5c4c2c13.
What is the InChIKey of 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene?
The InChIKey is DNDNMIQYVDUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23IS/c1-3-18-13-22-15-28-24-9-5-20-7-11-26-30-17-31(39)40-38(30)27-12-8-21-6-10-25(29(28)16-23(22)14-19(18)4-2)35-33(21)37(27)36(26)32(20)34(24)35/h5-17H,3-4H2,1-2H3.
What are the key properties of 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene?
6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene has a molecular weight of 638.57 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene is sourced from PubChem (CID 163523967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).