CID 89066349

C66H40N4S4 — CID 89066349

IUPAC—
SMILESc1ccc2c(c1)NC(c1ccc3c(c1)C1(c4cc(-c5nc6ccccc6s5)ccc4-3)c3ccccc3C3(c4cc(-c5nc6ccccc6s5)ccc4-c4ccc(N5CSc6ccccc65)cc43)c3ccccc31)S2
InChIInChI=1S/C66H40N4S4/c1-3-15-48-46(13-1)65(50-33-38(62-67-54-17-5-9-21-58(54)72-62)25-29-42(50)43-30-26-39(34-51(43)65)63-68-55-18-6-10-22-59(55)73-63)47-14-2-4-16-49(47)66(48)52-35-40(64-69-56-19-7-11-23-60(56)74-64)27-31-44(52)45-32-28-41(36-53(45)66)70-37-71-61-24-12-8-20-57(61)70/h1-36,62,67H,37H2
InChIKeyBNISDRPBUAQTKP-UHFFFAOYSA-N
MW1017.34 g/mol
LogP17.70
Rot. Bonds4

About CID 89066349

CID 89066349 (PubChem CID 89066349) has the molecular formula C66H40N4S4 and a molecular weight of 1017.34 g/mol.

Molecular Properties

Compound NameCID 89066349
PubChem CID89066349
Molecular FormulaC66H40N4S4
Molecular Weight1017.34 g/mol
Exact Mass1016.21
IUPAC Name—
SMILESc1ccc2c(c1)NC(c1ccc3c(c1)C1(c4cc(-c5nc6ccccc6s5)ccc4-3)c3ccccc3C3(c4cc(-c5nc6ccccc6s5)ccc4-c4ccc(N5CSc6ccccc65)cc43)c3ccccc31)S2
InChIInChI=1S/C66H40N4S4/c1-3-15-48-46(13-1)65(50-33-38(62-67-54-17-5-9-21-58(54)72-62)25-29-42(50)43-30-26-39(34-51(43)65)63-68-55-18-6-10-22-59(55)73-63)47-14-2-4-16-49(47)66(48)52-35-40(64-69-56-19-7-11-23-60(56)74-64)27-31-44(52)45-32-28-41(36-53(45)66)70-37-71-61-24-12-8-20-57(61)70/h1-36,62,67H,37H2
InChIKeyBNISDRPBUAQTKP-UHFFFAOYSA-N
XLogP17.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.34
LogP ≤ 517.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 89066349?
The IUPAC name of CID 89066349 (CID 89066349) is not available.
What is the SMILES notation for CID 89066349?
The canonical SMILES for CID 89066349 is c1ccc2c(c1)NC(c1ccc3c(c1)C1(c4cc(-c5nc6ccccc6s5)ccc4-3)c3ccccc3C3(c4cc(-c5nc6ccccc6s5)ccc4-c4ccc(N5CSc6ccccc65)cc43)c3ccccc31)S2.
What is the InChIKey of CID 89066349?
The InChIKey is BNISDRPBUAQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4S4/c1-3-15-48-46(13-1)65(50-33-38(62-67-54-17-5-9-21-58(54)72-62)25-29-42(50)43-30-26-39(34-51(43)65)63-68-55-18-6-10-22-59(55)73-63)47-14-2-4-16-49(47)66(48)52-35-40(64-69-56-19-7-11-23-60(56)74-64)27-31-44(52)45-32-28-41(36-53(45)66)70-37-71-61-24-12-8-20-57(61)70/h1-36,62,67H,37H2.
What are the key properties of CID 89066349?
CID 89066349 has a molecular weight of 1017.34 g/mol, XLogP of 17.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89066349 is sourced from PubChem (CID 89066349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).