CID 132581684

C72H11NS — CID 132581684

IUPAC—
SMILESc1ccc(C2NC(c3cccs3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1
InChIInChI=1S/C72H11NS/c1-2-5-9(6-3-1)69-71-65-57-49-39-29-21-13-11-12-15-19-17(13)25-33-27(19)37-31-23(15)24-16(12)20-18-14(11)22(21)30-36-26(18)34-28(20)38-32(24)42-41(31)51-45(37)55-47(33)53(43(49)35(25)29)59(65)63(55)67-61(51)62-52(42)46(38)56-48(34)54-44(36)50(40(30)39)58(57)66(71)60(54)64(56)68(62)72(67,71)70(73-69)10-7-4-8-74-10/h1-8,69-70,73H
InChIKeyOJXIFNLKOFLPMR-UHFFFAOYSA-N
MW921.95 g/mol
LogP19.44
Rot. Bonds2

About CID 132581684

CID 132581684 (PubChem CID 132581684) has the molecular formula C72H11NS and a molecular weight of 921.95 g/mol.

Molecular Properties

Compound NameCID 132581684
PubChem CID132581684
Molecular FormulaC72H11NS
Molecular Weight921.95 g/mol
Exact Mass921.06
IUPAC Name—
SMILESc1ccc(C2NC(c3cccs3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1
InChIInChI=1S/C72H11NS/c1-2-5-9(6-3-1)69-71-65-57-49-39-29-21-13-11-12-15-19-17(13)25-33-27(19)37-31-23(15)24-16(12)20-18-14(11)22(21)30-36-26(18)34-28(20)38-32(24)42-41(31)51-45(37)55-47(33)53(43(49)35(25)29)59(65)63(55)67-61(51)62-52(42)46(38)56-48(34)54-44(36)50(40(30)39)58(57)66(71)60(54)64(56)68(62)72(67,71)70(73-69)10-7-4-8-74-10/h1-8,69-70,73H
InChIKeyOJXIFNLKOFLPMR-UHFFFAOYSA-N
XLogP19.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.95
LogP ≤ 519.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 132581684 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 132581684?
The IUPAC name of CID 132581684 (CID 132581684) is not available.
What is the SMILES notation for CID 132581684?
The canonical SMILES for CID 132581684 is c1ccc(C2NC(c3cccs3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1.
What is the InChIKey of CID 132581684?
The InChIKey is OJXIFNLKOFLPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H11NS/c1-2-5-9(6-3-1)69-71-65-57-49-39-29-21-13-11-12-15-19-17(13)25-33-27(19)37-31-23(15)24-16(12)20-18-14(11)22(21)30-36-26(18)34-28(20)38-32(24)42-41(31)51-45(37)55-47(33)53(43(49)35(25)29)59(65)63(55)67-61(51)62-52(42)46(38)56-48(34)54-44(36)50(40(30)39)58(57)66(71)60(54)64(56)68(62)72(67,71)70(73-69)10-7-4-8-74-10/h1-8,69-70,73H.
What are the key properties of CID 132581684?
CID 132581684 has a molecular weight of 921.95 g/mol, XLogP of 19.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132581684 is sourced from PubChem (CID 132581684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).