CID 174018468

C38H26BN2OS2 — CID 174018468

IUPAC—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2C)Sc2ccccc2S3)c2c(c1)N1c3ccccc3Oc3cccc(c31)[B]2
InChIInChI=1S/C38H26BN2OS2/c1-22-18-25(37-30(19-22)41-29-13-5-6-14-31(29)42-32-15-9-11-26(39-37)38(32)41)24-20-35-36(44-34-17-8-7-16-33(34)43-35)21-28(24)40-27-12-4-3-10-23(27)2/h3-21,40H,1-2H3
InChIKeyLRJYFZRCEREWOL-UHFFFAOYSA-N
MW601.59 g/mol
LogP9.87
Rot. Bonds3

About CID 174018468

CID 174018468 (PubChem CID 174018468) has the molecular formula C38H26BN2OS2 and a molecular weight of 601.59 g/mol.

Molecular Properties

Compound NameCID 174018468
PubChem CID174018468
Molecular FormulaC38H26BN2OS2
Molecular Weight601.59 g/mol
Exact Mass601.16
IUPAC Name—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2C)Sc2ccccc2S3)c2c(c1)N1c3ccccc3Oc3cccc(c31)[B]2
InChIInChI=1S/C38H26BN2OS2/c1-22-18-25(37-30(19-22)41-29-13-5-6-14-31(29)42-32-15-9-11-26(39-37)38(32)41)24-20-35-36(44-34-17-8-7-16-33(34)43-35)21-28(24)40-27-12-4-3-10-23(27)2/h3-21,40H,1-2H3
InChIKeyLRJYFZRCEREWOL-UHFFFAOYSA-N
XLogP9.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 59.87
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

CID 174018477
CID 174018477
CID 174017686
CID 174017686
CID 174017833
CID 174017833
CID 174015503
CID 174015503
CID 174017920
CID 174017920
CID 174017585
CID 174017585
CID 174017976
CID 174017976
17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
CID 174132655
1-methyl-10-[2-methyl-3-(1-methylphenoxazin-10-yl)phenyl]phenoxazine
CID 170244430
12-(2,4,6-trimethylphenyl)benzo[b]phenoxazine
CID 59573636
17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
CID 174125715
CID 174017395
CID 174017395

Frequently Asked Questions

What is the IUPAC name of CID 174018468?
The IUPAC name of CID 174018468 (CID 174018468) is not available.
What is the SMILES notation for CID 174018468?
The canonical SMILES for CID 174018468 is Cc1cc(-c2cc3c(cc2Nc2ccccc2C)Sc2ccccc2S3)c2c(c1)N1c3ccccc3Oc3cccc(c31)[B]2.
What is the InChIKey of CID 174018468?
The InChIKey is LRJYFZRCEREWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN2OS2/c1-22-18-25(37-30(19-22)41-29-13-5-6-14-31(29)42-32-15-9-11-26(39-37)38(32)41)24-20-35-36(44-34-17-8-7-16-33(34)43-35)21-28(24)40-27-12-4-3-10-23(27)2/h3-21,40H,1-2H3.
What are the key properties of CID 174018468?
CID 174018468 has a molecular weight of 601.59 g/mol, XLogP of 9.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018468 is sourced from PubChem (CID 174018468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).