CID 174113872

C42H33BN — CID 174113872

IUPAC—
SMILESCc1cc(-c2ccccc2C(C)c2ccccc2)c2c3c1c1ccccc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C42H33BN/c1-25-22-33(29-17-9-8-16-28(29)26(2)27-14-6-5-7-15-27)40-41-39(25)31-19-11-13-21-37(31)44(41)38-23-32-30-18-10-12-20-34(30)42(3,4)35(32)24-36(38)43-40/h5-24,26H,1-4H3
InChIKeyOMYNBGLOUKXKKB-UHFFFAOYSA-N
MW562.55 g/mol
LogP9.19
Rot. Bonds3

About CID 174113872

CID 174113872 (PubChem CID 174113872) has the molecular formula C42H33BN and a molecular weight of 562.55 g/mol.

Molecular Properties

Compound NameCID 174113872
PubChem CID174113872
Molecular FormulaC42H33BN
Molecular Weight562.55 g/mol
Exact Mass562.27
IUPAC Name—
SMILESCc1cc(-c2ccccc2C(C)c2ccccc2)c2c3c1c1ccccc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C42H33BN/c1-25-22-33(29-17-9-8-16-28(29)26(2)27-14-6-5-7-15-27)40-41-39(25)31-19-11-13-21-37(31)44(41)38-23-32-30-18-10-12-20-34(30)42(3,4)35(32)24-36(38)43-40/h5-24,26H,1-4H3
InChIKeyOMYNBGLOUKXKKB-UHFFFAOYSA-N
XLogP9.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 174114373
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CID 174113883
CID 174113883
CID 174113325
CID 174113325
CID 174115151
CID 174115151
N-(9,9-dimethylfluoren-2-yl)-N-[4-[1-[4-[(9,9-dimethylfluoren-2-yl)-(9-phenylcarbazol-3-yl)amino]-2-methylphenyl]ethyl]-3-methylphenyl]-9-phenylcarbazol-3-amine
CID 88894266
9,9,17-trimethyl-2,25-diaza-1-boranonacyclo[16.13.2.12,10.03,8.015,32.019,24.025,33.026,31.014,34]tetratriaconta-3,5,7,10,12,14(34),15(32),16,18(33),19,21,23,26,28,30-pentadecaene
CID 174113255
7,7-dimethyl-5-(8-methylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 155130310
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
CID 174119886
CID 174119886
9-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122595589
5-(9,9-dimethylfluoren-3-yl)-6-phenylindolo[2,3-b]indole
CID 121289685
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841

Frequently Asked Questions

What is the IUPAC name of CID 174113872?
The IUPAC name of CID 174113872 (CID 174113872) is not available.
What is the SMILES notation for CID 174113872?
The canonical SMILES for CID 174113872 is Cc1cc(-c2ccccc2C(C)c2ccccc2)c2c3c1c1ccccc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3.
What is the InChIKey of CID 174113872?
The InChIKey is OMYNBGLOUKXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN/c1-25-22-33(29-17-9-8-16-28(29)26(2)27-14-6-5-7-15-27)40-41-39(25)31-19-11-13-21-37(31)44(41)38-23-32-30-18-10-12-20-34(30)42(3,4)35(32)24-36(38)43-40/h5-24,26H,1-4H3.
What are the key properties of CID 174113872?
CID 174113872 has a molecular weight of 562.55 g/mol, XLogP of 9.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113872 is sourced from PubChem (CID 174113872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).