10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene

C33H19BN4S — CID 153430593

IUPAC10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)-c3nccn3B3N4c4cccc5c6ccccc6n3c45)cccc12
InChIInChI=1S/C33H19BN4S/c1-3-12-27-22(7-1)24-10-6-13-29-31(24)38(27)34-36-18-17-35-33(36)26-19-20(15-16-28(26)37(29)34)21-9-5-11-25-23-8-2-4-14-30(23)39-32(21)25/h1-19H
InChIKeySAYNLTPBKZJFFK-UHFFFAOYSA-N
MW514.42 g/mol
LogP8.54
Rot. Bonds1

About 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene

10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene (PubChem CID 153430593) has the molecular formula C33H19BN4S and a molecular weight of 514.42 g/mol. Its IUPAC name is 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene.

Molecular Properties

Compound Name10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene
PubChem CID153430593
Molecular FormulaC33H19BN4S
Molecular Weight514.42 g/mol
Exact Mass514.14
IUPAC Name10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)-c3nccn3B3N4c4cccc5c6ccccc6n3c45)cccc12
InChIInChI=1S/C33H19BN4S/c1-3-12-27-22(7-1)24-10-6-13-29-31(24)38(27)34-36-18-17-35-33(36)26-19-20(15-16-28(26)37(29)34)21-9-5-11-25-23-8-2-4-14-30(23)39-32(21)25/h1-19H
InChIKeySAYNLTPBKZJFFK-UHFFFAOYSA-N
XLogP8.54
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene 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

1-dibenzothiophen-3-yl-9-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 166037126
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
18-dibenzothiophen-4-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
CID 153304627
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
9-[4-[3-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 139303080
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
25-dibenzofuran-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;6-dibenzofuran-2-yl-2,10,16-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9(14),10,12,17,19,21,23(27),24-dodecaene;25-dibenzothiophen-2-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene
CID 162236597
9-anthracen-1-yl-3-dibenzothiophen-4-ylcarbazole
CID 90180755
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165033898
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
9-[2,3-di(carbazol-9-yl)-5-(4-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 163960448

Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene?
The IUPAC name of 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene (CID 153430593) is 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene.
What is the SMILES notation for 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene?
The canonical SMILES for 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene is c1ccc2c(c1)sc1c(-c3ccc4c(c3)-c3nccn3B3N4c4cccc5c6ccccc6n3c45)cccc12.
What is the InChIKey of 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene?
The InChIKey is SAYNLTPBKZJFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BN4S/c1-3-12-27-22(7-1)24-10-6-13-29-31(24)38(27)34-36-18-17-35-33(36)26-19-20(15-16-28(26)37(29)34)21-9-5-11-25-23-8-2-4-14-30(23)39-32(21)25/h1-19H.
What are the key properties of 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene?
10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene has a molecular weight of 514.42 g/mol, XLogP of 8.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-4-yl-1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8(13),9,11,15,17,19(26),20,22,24-undecaene is sourced from PubChem (CID 153430593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).