CID 174120481

C60H50BN2OS2 — CID 174120481

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)oc4ccccc46)c4sc5ccccc5c24)sc2cc(C(C)(C)C)ccc23)cc1
InChIInChI=1S/C60H50BN2OS2/c1-58(2,3)32-18-22-35(23-19-32)62-44-28-40-37-24-20-34(60(7,8)9)27-50(37)65-51(40)30-41(44)52-53-38-15-11-13-17-49(38)66-57(53)54-42-26-33(59(4,5)6)21-25-45(42)63-46-29-39-36-14-10-12-16-47(36)64-48(39)31-43(46)61-55(52)56(54)63/h10-31,62H,1-9H3
InChIKeySBBDGQWNALXCPV-UHFFFAOYSA-N
MW890.02 g/mol
LogP16.69
Rot. Bonds3

About CID 174120481

CID 174120481 (PubChem CID 174120481) has the molecular formula C60H50BN2OS2 and a molecular weight of 890.02 g/mol.

Molecular Properties

Compound NameCID 174120481
PubChem CID174120481
Molecular FormulaC60H50BN2OS2
Molecular Weight890.02 g/mol
Exact Mass889.35
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)oc4ccccc46)c4sc5ccccc5c24)sc2cc(C(C)(C)C)ccc23)cc1
InChIInChI=1S/C60H50BN2OS2/c1-58(2,3)32-18-22-35(23-19-32)62-44-28-40-37-24-20-34(60(7,8)9)27-50(37)65-51(40)30-41(44)52-53-38-15-11-13-17-49(38)66-57(53)54-42-26-33(59(4,5)6)21-25-45(42)63-46-29-39-36-14-10-12-16-47(36)64-48(39)31-43(46)61-55(52)56(54)63/h10-31,62H,1-9H3
InChIKeySBBDGQWNALXCPV-UHFFFAOYSA-N
XLogP16.69
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.02
LogP ≤ 516.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174120744
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CID 174120360
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CID 174122468
CID 174122955
CID 174122955
CID 174120884
CID 174120884
CID 174120671
CID 174120671
CID 174127822
CID 174127822
CID 174122499
CID 174122499
CID 174123026
CID 174123026
CID 174119493
CID 174119493
CID 174131617
CID 174131617
CID 174128698
CID 174128698

Frequently Asked Questions

What is the IUPAC name of CID 174120481?
The IUPAC name of CID 174120481 (CID 174120481) is not available.
What is the SMILES notation for CID 174120481?
The canonical SMILES for CID 174120481 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)oc4ccccc46)c4sc5ccccc5c24)sc2cc(C(C)(C)C)ccc23)cc1.
What is the InChIKey of CID 174120481?
The InChIKey is SBBDGQWNALXCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50BN2OS2/c1-58(2,3)32-18-22-35(23-19-32)62-44-28-40-37-24-20-34(60(7,8)9)27-50(37)65-51(40)30-41(44)52-53-38-15-11-13-17-49(38)66-57(53)54-42-26-33(59(4,5)6)21-25-45(42)63-46-29-39-36-14-10-12-16-47(36)64-48(39)31-43(46)61-55(52)56(54)63/h10-31,62H,1-9H3.
What are the key properties of CID 174120481?
CID 174120481 has a molecular weight of 890.02 g/mol, XLogP of 16.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120481 is sourced from PubChem (CID 174120481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).