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

C66H36BN3S4 — CID 176620559

IUPAC12-[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
SMILESc1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9sc%10ccccc%10c9c87)ccc6-c6cc(-n7c8ccccc8c8ccccc87)cc-5c64)c3c12
InChIInChI=1S/C66H36BN3S4/c1-7-19-52-40(13-1)41-14-2-8-20-53(41)68(52)39-33-50-44-27-25-37(69-54-21-9-3-15-42(54)46-29-31-58-62(65(46)69)48-17-5-11-23-56(48)71-58)35-60(44)73-67-64(50)51(34-39)45-28-26-38(36-61(45)74-67)70-55-22-10-4-16-43(55)47-30-32-59-63(66(47)70)49-18-6-12-24-57(49)72-59/h1-36H
InChIKeyIAOWYICEJVWNJU-UHFFFAOYSA-N
MW1010.12 g/mol
LogP18.95
Rot. Bonds3

About 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

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 (PubChem CID 176620559) has the molecular formula C66H36BN3S4 and a molecular weight of 1010.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID176620559
Molecular FormulaC66H36BN3S4
Molecular Weight1010.12 g/mol
Exact Mass1009.19
IUPAC Name12-[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
SMILESc1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9sc%10ccccc%10c9c87)ccc6-c6cc(-n7c8ccccc8c8ccccc87)cc-5c64)c3c12
InChIInChI=1S/C66H36BN3S4/c1-7-19-52-40(13-1)41-14-2-8-20-53(41)68(52)39-33-50-44-27-25-37(69-54-21-9-3-15-42(54)46-29-31-58-62(65(46)69)48-17-5-11-23-56(48)71-58)35-60(44)73-67-64(50)51(34-39)45-28-26-38(36-61(45)74-67)70-55-22-10-4-16-43(55)47-30-32-59-63(66(47)70)49-18-6-12-24-57(49)72-59/h1-36H
InChIKeyIAOWYICEJVWNJU-UHFFFAOYSA-N
XLogP18.95
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.12
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
5-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 176620493
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
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
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
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc3c4ccccc4n(-c4ccc5c(c4)SB4Sc6cc(-n7c8ccccc8c8ccc9sc%10ccccc%10c9c87)ccc6-c6cc(-n7c8ccccc8c8ccccc87)cc-5c64)c3c12.
What is the InChIKey of 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?
The InChIKey is IAOWYICEJVWNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36BN3S4/c1-7-19-52-40(13-1)41-14-2-8-20-53(41)68(52)39-33-50-44-27-25-37(69-54-21-9-3-15-42(54)46-29-31-58-62(65(46)69)48-17-5-11-23-56(48)71-58)35-60(44)73-67-64(50)51(34-39)45-28-26-38(36-61(45)74-67)70-55-22-10-4-16-43(55)47-30-32-59-63(66(47)70)49-18-6-12-24-57(49)72-59/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 1010.12 g/mol, XLogP of 18.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).