10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C54H34BNS — CID 174008588

IUPAC10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5-c5cc(-c6ccc7sc8ccccc8c7c6)cc3c54)cc2)cc1
InChIInChI=1S/C54H34BNS/c1-4-12-35(13-5-1)38-20-25-43(26-21-38)56-50-28-23-41(37-16-8-3-9-17-37)33-49(50)55-48-32-40(36-14-6-2-7-15-36)22-27-44(48)47-31-42(34-51(56)54(47)55)39-24-29-53-46(30-39)45-18-10-11-19-52(45)57-53/h1-34H
InChIKeyDQWNCESRMTVIKR-UHFFFAOYSA-N
MW739.75 g/mol
LogP13.00
Rot. Bonds5

About 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008588) has the molecular formula C54H34BNS and a molecular weight of 739.75 g/mol. Its IUPAC name is 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID174008588
Molecular FormulaC54H34BNS
Molecular Weight739.75 g/mol
Exact Mass739.25
IUPAC Name10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5-c5cc(-c6ccc7sc8ccccc8c7c6)cc3c54)cc2)cc1
InChIInChI=1S/C54H34BNS/c1-4-12-35(13-5-1)38-20-25-43(26-21-38)56-50-28-23-41(37-16-8-3-9-17-37)33-49(50)55-48-32-40(36-14-6-2-7-15-36)22-27-44(48)47-31-42(34-51(56)54(47)55)39-24-29-53-46(30-39)45-18-10-11-19-52(45)57-53/h1-34H
InChIKeyDQWNCESRMTVIKR-UHFFFAOYSA-N
XLogP13.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.75
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-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 153317108
10-dibenzofuran-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008010
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007934
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
18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
CID 163902410
18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 166562749
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
2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene
CID 142543981
18-(2,7-diphenylcarbazol-9-yl)-15,21-bis(2-phenylphenyl)-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828600
17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 174008147
15,21-diphenyl-18-(3,5,5,7-tetraphenylphenothiazin-10-yl)-11-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene
CID 174130368
29-carbazol-9-yl-5,16,23-triphenyl-26-(4-phenylphenyl)-1,26-diaza-19-boraoctacyclo[16.13.1.119,27.02,7.08,13.014,32.020,25.031,33]tritriaconta-2(7),3,5,8,10,12,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
CID 168748175

Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 174008588) is 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5-c5cc(-c6ccc7sc8ccccc8c7c6)cc3c54)cc2)cc1.
What is the InChIKey of 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is DQWNCESRMTVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BNS/c1-4-12-35(13-5-1)38-20-25-43(26-21-38)56-50-28-23-41(37-16-8-3-9-17-37)33-49(50)55-48-32-40(36-14-6-2-7-15-36)22-27-44(48)47-31-42(34-51(56)54(47)55)39-24-29-53-46(30-39)45-18-10-11-19-52(45)57-53/h1-34H.
What are the key properties of 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 739.75 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).