9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole

C46H27BN4S2 — CID 157113606

IUPAC9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole
SMILESc1ccc2c(c1)Sc1cc(-c3nc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)n3)cc3c1B2c1ccccc1S3
InChIInChI=1S/C46H27BN4S2/c1-7-19-35-29(13-1)30-14-2-8-20-36(30)50(35)43-27-44(51-37-21-9-3-15-31(37)32-16-4-10-22-38(32)51)49-46(48-43)28-25-41-45-42(26-28)53-40-24-12-6-18-34(40)47(45)33-17-5-11-23-39(33)52-41/h1-27H
InChIKeyLYHYXOACCZDNQX-UHFFFAOYSA-N
MW710.70 g/mol
LogP9.78
Rot. Bonds3

About 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole

9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole (PubChem CID 157113606) has the molecular formula C46H27BN4S2 and a molecular weight of 710.70 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole
PubChem CID157113606
Molecular FormulaC46H27BN4S2
Molecular Weight710.70 g/mol
Exact Mass710.18
IUPAC Name9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole
SMILESc1ccc2c(c1)Sc1cc(-c3nc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)n3)cc3c1B2c1ccccc1S3
InChIInChI=1S/C46H27BN4S2/c1-7-19-35-29(13-1)30-14-2-8-20-36(30)50(35)43-27-44(51-37-21-9-3-15-31(37)32-16-4-10-22-38(32)51)49-46(48-43)28-25-41-45-42(26-28)53-40-24-12-6-18-34(40)47(45)33-17-5-11-23-39(33)52-41/h1-27H
InChIKeyLYHYXOACCZDNQX-UHFFFAOYSA-N
XLogP9.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole with MolForge

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Related Compounds

9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole
CID 165160578
24-tert-butyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034948
2-[3-[3-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 153293369
5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 159116469
6,11-di(carbazol-9-yl)-24-phenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034938
24-tert-butyl-21-thia-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),15,17,19,22,24-dodecaene
CID 174034846
3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
CID 160615313
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
9-[3-(20,30-diphenyl-3,13,23-trithia-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaen-10-yl)phenyl]carbazole
CID 166016108
2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine
CID 156655228
6,11-di(carbazol-9-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034916
9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 159246036

Frequently Asked Questions

What is the IUPAC name of 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole?
The IUPAC name of 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole (CID 157113606) is 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole?
The canonical SMILES for 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole is c1ccc2c(c1)Sc1cc(-c3nc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)n3)cc3c1B2c1ccccc1S3.
What is the InChIKey of 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole?
The InChIKey is LYHYXOACCZDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27BN4S2/c1-7-19-35-29(13-1)30-14-2-8-20-36(30)50(35)43-27-44(51-37-21-9-3-15-31(37)32-16-4-10-22-38(32)51)49-46(48-43)28-25-41-45-42(26-28)53-40-24-12-6-18-34(40)47(45)33-17-5-11-23-39(33)52-41/h1-27H.
What are the key properties of 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole?
9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole has a molecular weight of 710.70 g/mol, XLogP of 9.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-carbazol-9-yl-2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidin-4-yl]carbazole is sourced from PubChem (CID 157113606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).