CID 101079911

C89H31NO4S2 — CID 101079911

IUPAC—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1ccc(OCCOCCOCCOc2ccc(-c3ccsc3-c3cccs3)cc2)cc1
InChIInChI=1S/C89H31NO4S2/c1-90-21-88-82-74-66-56-46-38-30-28-29-32-36-34(30)42-50-44(36)54-48-40(32)41-33(29)37-35-31(28)39(38)47-53-43(35)51-45(37)55-49(41)59-58(48)70-64(54)72-62(50)68(60(66)52(42)46)76(82)78(72)84-80(70)81-71(59)65(55)73-63(51)69-61(53)67(57(47)56)75(74)83(88)77(69)79(73)85(81)89(84,88)87(90)23-6-10-25(11-7-23)94-18-16-92-14-13-91-15-17-93-24-8-4-22(5-9-24)26-12-20-96-86(26)27-3-2-19-95-27/h2-12,19-20,87H,13-18,21H2,1H3
InChIKeyRLVXBHAMHMGSMY-UHFFFAOYSA-N
MW1242.36 g/mol
LogP22.93
Rot. Bonds14

About CID 101079911

CID 101079911 (PubChem CID 101079911) has the molecular formula C89H31NO4S2 and a molecular weight of 1242.36 g/mol.

Molecular Properties

Compound NameCID 101079911
PubChem CID101079911
Molecular FormulaC89H31NO4S2
Molecular Weight1242.36 g/mol
Exact Mass1241.17
IUPAC Name—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1ccc(OCCOCCOCCOc2ccc(-c3ccsc3-c3cccs3)cc2)cc1
InChIInChI=1S/C89H31NO4S2/c1-90-21-88-82-74-66-56-46-38-30-28-29-32-36-34(30)42-50-44(36)54-48-40(32)41-33(29)37-35-31(28)39(38)47-53-43(35)51-45(37)55-49(41)59-58(48)70-64(54)72-62(50)68(60(66)52(42)46)76(82)78(72)84-80(70)81-71(59)65(55)73-63(51)69-61(53)67(57(47)56)75(74)83(88)77(69)79(73)85(81)89(84,88)87(90)23-6-10-25(11-7-23)94-18-16-92-14-13-91-15-17-93-24-8-4-22(5-9-24)26-12-20-96-86(26)27-3-2-19-95-27/h2-12,19-20,87H,13-18,21H2,1H3
InChIKeyRLVXBHAMHMGSMY-UHFFFAOYSA-N
XLogP22.93
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.36
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101079911?
The IUPAC name of CID 101079911 (CID 101079911) is not available.
What is the SMILES notation for CID 101079911?
The canonical SMILES for CID 101079911 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1ccc(OCCOCCOCCOc2ccc(-c3ccsc3-c3cccs3)cc2)cc1.
What is the InChIKey of CID 101079911?
The InChIKey is RLVXBHAMHMGSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H31NO4S2/c1-90-21-88-82-74-66-56-46-38-30-28-29-32-36-34(30)42-50-44(36)54-48-40(32)41-33(29)37-35-31(28)39(38)47-53-43(35)51-45(37)55-49(41)59-58(48)70-64(54)72-62(50)68(60(66)52(42)46)76(82)78(72)84-80(70)81-71(59)65(55)73-63(51)69-61(53)67(57(47)56)75(74)83(88)77(69)79(73)85(81)89(84,88)87(90)23-6-10-25(11-7-23)94-18-16-92-14-13-91-15-17-93-24-8-4-22(5-9-24)26-12-20-96-86(26)27-3-2-19-95-27/h2-12,19-20,87H,13-18,21H2,1H3.
What are the key properties of CID 101079911?
CID 101079911 has a molecular weight of 1242.36 g/mol, XLogP of 22.93, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101079911 is sourced from PubChem (CID 101079911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).