18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C25H17BOS — CID 144879617

IUPAC18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)B1c3ccc(-c4ccccc4)cc3Oc3cccc(c31)S2
InChIInChI=1S/C25H17BOS/c1-16-10-13-23-20(14-16)26-19-12-11-18(17-6-3-2-4-7-17)15-22(19)27-21-8-5-9-24(28-23)25(21)26/h2-15H,1H3
InChIKeyBSOOQVSVCLFIHQ-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.75
Rot. Bonds1

About 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 144879617) has the molecular formula C25H17BOS and a molecular weight of 376.29 g/mol. Its IUPAC name is 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID144879617
Molecular FormulaC25H17BOS
Molecular Weight376.29 g/mol
Exact Mass376.11
IUPAC Name18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)B1c3ccc(-c4ccccc4)cc3Oc3cccc(c31)S2
InChIInChI=1S/C25H17BOS/c1-16-10-13-23-20(14-16)26-19-12-11-18(17-6-3-2-4-7-17)15-22(19)27-21-8-5-9-24(28-23)25(21)26/h2-15H,1H3
InChIKeyBSOOQVSVCLFIHQ-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 161077595
4-[4-(17-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]pyridine
CID 144879419
5-(2,6-diphenylphenyl)-12,16-dioxa-22-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12,22-dioxa-16-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-16,22-dioxa-12-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12-oxa-16,22-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-16-oxa-12,22-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 165048106
5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174112050
5-phenyl-17-(10-phenylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159640371
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]pyridine
CID 144878772
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
17-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163621189
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
5-[2-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590924
9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole
CID 144879634

Frequently Asked Questions

What is the IUPAC name of 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 144879617) is 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccc2c(c1)B1c3ccc(-c4ccccc4)cc3Oc3cccc(c31)S2.
What is the InChIKey of 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is BSOOQVSVCLFIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BOS/c1-16-10-13-23-20(14-16)26-19-12-11-18(17-6-3-2-4-7-17)15-22(19)27-21-8-5-9-24(28-23)25(21)26/h2-15H,1H3.
What are the key properties of 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 376.29 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-5-phenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 144879617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).