12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole

C54H29BN2S4 — CID 176620456

IUPAC12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc2c3c(c1)-c1ccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc1SB3Sc1cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc1-2
InChIInChI=1S/C54H29BN2S4/c1-5-16-42-32(10-1)38-24-26-46-50(40-12-3-7-18-44(40)58-46)53(38)56(42)30-20-22-34-36-14-9-15-37-35-23-21-31(29-49(35)61-55(52(36)37)60-48(34)28-30)57-43-17-6-2-11-33(43)39-25-27-47-51(54(39)57)41-13-4-8-19-45(41)59-47/h1-29H
InChIKeyKBDJLRGTKDBPAU-UHFFFAOYSA-N
MW844.92 g/mol
LogP15.86
Rot. Bonds2

About 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole

12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176620456) has the molecular formula C54H29BN2S4 and a molecular weight of 844.92 g/mol. Its IUPAC name is 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID176620456
Molecular FormulaC54H29BN2S4
Molecular Weight844.92 g/mol
Exact Mass844.13
IUPAC Name12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc2c3c(c1)-c1ccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc1SB3Sc1cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc1-2
InChIInChI=1S/C54H29BN2S4/c1-5-16-42-32(10-1)38-24-26-46-50(40-12-3-7-18-44(40)58-46)53(38)56(42)30-20-22-34-36-14-9-15-37-35-23-21-31(29-49(35)61-55(52(36)37)60-48(34)28-30)57-43-17-6-2-11-33(43)39-25-27-47-51(54(39)57)41-13-4-8-19-45(41)59-47/h1-29H
InChIKeyKBDJLRGTKDBPAU-UHFFFAOYSA-N
XLogP15.86
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.92
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-11-carbazol-9-yl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
CID 176620559
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole
CID 176620544
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
CID 174140279
CID 174140279
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823

Frequently Asked Questions

What is the IUPAC name of 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole (CID 176620456) is 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole is c1cc2c3c(c1)-c1ccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc1SB3Sc1cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc1-2.
What is the InChIKey of 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is KBDJLRGTKDBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29BN2S4/c1-5-16-42-32(10-1)38-24-26-46-50(40-12-3-7-18-44(40)58-46)53(38)56(42)30-20-22-34-36-14-9-15-37-35-23-21-31(29-49(35)61-55(52(36)37)60-48(34)28-30)57-43-17-6-2-11-33(43)39-25-27-47-51(54(39)57)41-13-4-8-19-45(41)59-47/h1-29H.
What are the key properties of 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 844.92 g/mol, XLogP of 15.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).