13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene

C38H24BNOS — CID 170541032

IUPAC13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3ccsc53)cc2)cc1
InChIInChI=1S/C38H24BNOS/c1-3-9-25(10-4-1)27-15-18-30(19-16-27)40-33-20-17-28(26-11-5-2-6-12-26)23-32(33)39-37-34(40)24-29-21-22-42-38(29)36(37)31-13-7-8-14-35(31)41-39/h1-24H
InChIKeySZMQDOVUJWXARS-UHFFFAOYSA-N
MW553.50 g/mol
LogP9.18
Rot. Bonds3

About 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene

13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene (PubChem CID 170541032) has the molecular formula C38H24BNOS and a molecular weight of 553.50 g/mol. Its IUPAC name is 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene.

Molecular Properties

Compound Name13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene
PubChem CID170541032
Molecular FormulaC38H24BNOS
Molecular Weight553.50 g/mol
Exact Mass553.17
IUPAC Name13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3ccsc53)cc2)cc1
InChIInChI=1S/C38H24BNOS/c1-3-9-25(10-4-1)27-15-18-30(19-16-27)40-33-20-17-28(26-11-5-2-6-12-26)23-32(33)39-37-34(40)24-29-21-22-42-38(29)36(37)31-13-7-8-14-35(31)41-39/h1-24H
InChIKeySZMQDOVUJWXARS-UHFFFAOYSA-N
XLogP9.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,26-diphenyl-16-(4-phenylphenyl)-8-oxa-16,26-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaene
CID 170540961
13-(2,4,6-trimethylphenyl)-9-[4-(2,4,6-trimethylphenyl)phenyl]-5,17-dioxa-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1(24),2(6),3,7,10(15),11,13,18,20,22-decaene
CID 170541100
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-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 167381304
11-methyl-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 165152756
3,18-diphenyl-8-(3-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381182
36-carbazol-9-yl-3,23,29-triphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176832044
4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
CID 170540952
5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 174141070
4-(1-benzothiophen-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429839
4-(1-benzothiophen-5-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429891
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941566
4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941406

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene?
The IUPAC name of 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene (CID 170541032) is 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene.
What is the SMILES notation for 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene?
The canonical SMILES for 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4Oc5ccccc5-c5c4c3cc3ccsc53)cc2)cc1.
What is the InChIKey of 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene?
The InChIKey is SZMQDOVUJWXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24BNOS/c1-3-9-25(10-4-1)27-15-18-30(19-16-27)40-33-20-17-28(26-11-5-2-6-12-26)23-32(33)39-37-34(40)24-29-21-22-42-38(29)36(37)31-13-7-8-14-35(31)41-39/h1-24H.
What are the key properties of 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene?
13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene has a molecular weight of 553.50 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-9-(4-phenylphenyl)-17-oxa-3-thia-9-aza-16-borahexacyclo[14.7.1.02,6.08,24.010,15.018,23]tetracosa-1,4,6,8(24),10(15),11,13,18,20,22-decaene is sourced from PubChem (CID 170541032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).