CID 152975097

C31H27BNO2S — CID 152975097

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C31H27BNO2S/c1-30(2,34)31(3,4)35-32-20-15-13-19(14-16-20)28-24-18-17-22-21-9-6-8-12-26(21)36-29(22)27(24)23-10-5-7-11-25(23)33-28/h5-18,34H,1-4H3
InChIKeyFIZQAKHMCYIWEF-UHFFFAOYSA-N
MW488.44 g/mol
LogP7.23
Rot. Bonds5

About CID 152975097

CID 152975097 (PubChem CID 152975097) has the molecular formula C31H27BNO2S and a molecular weight of 488.44 g/mol.

Molecular Properties

Compound NameCID 152975097
PubChem CID152975097
Molecular FormulaC31H27BNO2S
Molecular Weight488.44 g/mol
Exact Mass488.19
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C31H27BNO2S/c1-30(2,34)31(3,4)35-32-20-15-13-19(14-16-20)28-24-18-17-22-21-9-6-8-12-26(21)36-29(22)27(24)23-10-5-7-11-25(23)33-28/h5-18,34H,1-4H3
InChIKeyFIZQAKHMCYIWEF-UHFFFAOYSA-N
XLogP7.23
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 165053917
CID 165053917
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123355
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123339
CID 170585298
CID 170585298
14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123862
14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123285
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
14-phenyl-8-triphenylen-2-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 163628646
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123822
14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123475
14-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123496

Frequently Asked Questions

What is the IUPAC name of CID 152975097?
The IUPAC name of CID 152975097 (CID 152975097) is not available.
What is the SMILES notation for CID 152975097?
The canonical SMILES for CID 152975097 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1.
What is the InChIKey of CID 152975097?
The InChIKey is FIZQAKHMCYIWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BNO2S/c1-30(2,34)31(3,4)35-32-20-15-13-19(14-16-20)28-24-18-17-22-21-9-6-8-12-26(21)36-29(22)27(24)23-10-5-7-11-25(23)33-28/h5-18,34H,1-4H3.
What are the key properties of CID 152975097?
CID 152975097 has a molecular weight of 488.44 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152975097 is sourced from PubChem (CID 152975097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).