3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene

C37H30BNS — CID 174134805

IUPAC3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)C1CC=CC3=C1B2c1ccccc1S3
InChIInChI=1S/C37H30BNS/c1-37(2)33(26-17-8-4-9-18-26)32(25-15-6-3-7-16-25)35-36(37)38-28-21-12-13-23-30(28)40-31-24-14-22-29(34(31)38)39(35)27-19-10-5-11-20-27/h3-21,23-24,29H,22H2,1-2H3
InChIKeyICXALVSXJJHSSS-UHFFFAOYSA-N
MW531.53 g/mol
LogP8.58
Rot. Bonds3

About 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene

3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene (PubChem CID 174134805) has the molecular formula C37H30BNS and a molecular weight of 531.53 g/mol. Its IUPAC name is 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene.

Molecular Properties

Compound Name3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene
PubChem CID174134805
Molecular FormulaC37H30BNS
Molecular Weight531.53 g/mol
Exact Mass531.22
IUPAC Name3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)C1CC=CC3=C1B2c1ccccc1S3
InChIInChI=1S/C37H30BNS/c1-37(2)33(26-17-8-4-9-18-26)32(25-15-6-3-7-16-25)35-36(37)38-28-21-12-13-23-30(28)40-31-24-14-22-29(34(31)38)39(35)27-19-10-5-11-20-27/h3-21,23-24,29H,22H2,1-2H3
InChIKeyICXALVSXJJHSSS-UHFFFAOYSA-N
XLogP8.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene with MolForge

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Related Compounds

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CID 155654392
11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-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;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-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;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine
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7-cyclohexyl-13,18,18-trimethyl-2,3-diphenyl-2,17-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-3,5(10),6,8,11(16),12,14-heptaene
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9-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrocarbazole
CID 144830812

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene?
The IUPAC name of 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene (CID 174134805) is 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene.
What is the SMILES notation for 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene?
The canonical SMILES for 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene is CC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)C1CC=CC3=C1B2c1ccccc1S3.
What is the InChIKey of 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene?
The InChIKey is ICXALVSXJJHSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BNS/c1-37(2)33(26-17-8-4-9-18-26)32(25-15-6-3-7-16-25)35-36(37)38-28-21-12-13-23-30(28)40-31-24-14-22-29(34(31)38)39(35)27-19-10-5-11-20-27/h3-21,23-24,29H,22H2,1-2H3.
What are the key properties of 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene?
3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene has a molecular weight of 531.53 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene is sourced from PubChem (CID 174134805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).