CID 174115263

C64H42BN2OS — CID 174115263

IUPAC—
SMILESCc1ccc(Nc2c(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c5cc(-c6ccccc6)ccc5n5c4c3[B]c3cc4oc6ccccc6c4cc3-5)ccc3c2sc2ccccc23)cc1
InChIInChI=1S/C64H42BN2OS/c1-36-21-25-40(26-22-36)66-61-45(28-29-46-44-17-9-12-20-58(44)69-63(46)61)49-33-47(39-23-27-42-41-15-7-10-18-51(41)64(2,3)52(42)32-39)59-50-31-38(37-13-5-4-6-14-37)24-30-54(50)67-55-34-48-43-16-8-11-19-56(43)68-57(48)35-53(55)65-60(49)62(59)67/h4-35,66H,1-3H3
InChIKeyZCGUBPXPTJTZJX-UHFFFAOYSA-N
MW897.93 g/mol
LogP16.38
Rot. Bonds5

About CID 174115263

CID 174115263 (PubChem CID 174115263) has the molecular formula C64H42BN2OS and a molecular weight of 897.93 g/mol.

Molecular Properties

Compound NameCID 174115263
PubChem CID174115263
Molecular FormulaC64H42BN2OS
Molecular Weight897.93 g/mol
Exact Mass897.31
IUPAC Name—
SMILESCc1ccc(Nc2c(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c5cc(-c6ccccc6)ccc5n5c4c3[B]c3cc4oc6ccccc6c4cc3-5)ccc3c2sc2ccccc23)cc1
InChIInChI=1S/C64H42BN2OS/c1-36-21-25-40(26-22-36)66-61-45(28-29-46-44-17-9-12-20-58(44)69-63(46)61)49-33-47(39-23-27-42-41-15-7-10-18-51(41)64(2,3)52(42)32-39)59-50-31-38(37-13-5-4-6-14-37)24-30-54(50)67-55-34-48-43-16-8-11-19-56(43)68-57(48)35-53(55)65-60(49)62(59)67/h4-35,66H,1-3H3
InChIKeyZCGUBPXPTJTZJX-UHFFFAOYSA-N
XLogP16.38
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.93
LogP ≤ 516.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174113746
CID 174113746
CID 174115255
CID 174115255
CID 174122322
CID 174122322
N-(9,9-dimethylfluoren-2-yl)-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]dibenzofuran-2-amine
CID 144585436
CID 174128698
CID 174128698
9-dibenzofuran-3-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;9-dibenzothiophen-4-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;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;9-(9,9-dimethylfluoren-3-yl)-14-[3-(4-phenylphenyl)phenyl]-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 161235819
2-(9,9-dimethylfluoren-2-yl)triphenylene;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;2-(3,5-diphenylphenyl)triphenylene;2-[3-(3-phenylphenyl)phenyl]triphenylene;2-(3-phenylphenyl)triphenylene;9-triphenylen-2-ylcarbazole;2-triphenylen-2-yldibenzofuran;4-triphenylen-2-yldibenzofuran;2-triphenylen-2-yldibenzothiophene;4-triphenylen-2-yldibenzothiophene
CID 158307851
CID 174114204
CID 174114204
N-(4-dibenzofuran-3-ylphenyl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 129199649
CID 174120671
CID 174120671
4-[9-(4-dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-4-yl]-9-phenylcarbazole;4-[9-[4-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]carbazol-4-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(9-phenyltriphenylen-1-yl)carbazole
CID 160732319
N-[4-(4-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 140919493

Frequently Asked Questions

What is the IUPAC name of CID 174115263?
The IUPAC name of CID 174115263 (CID 174115263) is not available.
What is the SMILES notation for CID 174115263?
The canonical SMILES for CID 174115263 is Cc1ccc(Nc2c(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c5cc(-c6ccccc6)ccc5n5c4c3[B]c3cc4oc6ccccc6c4cc3-5)ccc3c2sc2ccccc23)cc1.
What is the InChIKey of CID 174115263?
The InChIKey is ZCGUBPXPTJTZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42BN2OS/c1-36-21-25-40(26-22-36)66-61-45(28-29-46-44-17-9-12-20-58(44)69-63(46)61)49-33-47(39-23-27-42-41-15-7-10-18-51(41)64(2,3)52(42)32-39)59-50-31-38(37-13-5-4-6-14-37)24-30-54(50)67-55-34-48-43-16-8-11-19-56(43)68-57(48)35-53(55)65-60(49)62(59)67/h4-35,66H,1-3H3.
What are the key properties of CID 174115263?
CID 174115263 has a molecular weight of 897.93 g/mol, XLogP of 16.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115263 is sourced from PubChem (CID 174115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).