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

C46H29BN2S2 — CID 153293369

IUPAC2-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5S6)c4)c3)n2)cc1
InChIInChI=1S/C46H29BN2S2/c1-3-13-30(14-4-1)39-29-40(31-15-5-2-6-16-31)49-46(48-39)35-20-12-18-33(26-35)32-17-11-19-34(25-32)36-27-43-45-44(28-36)51-42-24-10-8-22-38(42)47(45)37-21-7-9-23-41(37)50-43/h1-29H
InChIKeyBGBDHSTVGPDAJN-UHFFFAOYSA-N
MW684.70 g/mol
LogP10.26
Rot. Bonds5

About 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

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 (PubChem CID 153293369) has the molecular formula C46H29BN2S2 and a molecular weight of 684.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153293369
Molecular FormulaC46H29BN2S2
Molecular Weight684.70 g/mol
Exact Mass684.19
IUPAC Name2-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5S6)c4)c3)n2)cc1
InChIInChI=1S/C46H29BN2S2/c1-3-13-30(14-4-1)39-29-40(31-15-5-2-6-16-31)49-46(48-39)35-20-12-18-33(26-35)32-17-11-19-34(25-32)36-27-43-45-44(28-36)51-42-24-10-8-22-38(42)47(45)37-21-7-9-23-41(37)50-43/h1-29H
InChIKeyBGBDHSTVGPDAJN-UHFFFAOYSA-N
XLogP10.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
CID 153293373
4-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163795060
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
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163550723
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163428820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)Sc5ccccc5B7c5ccccc5S6)c4)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BGBDHSTVGPDAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN2S2/c1-3-13-30(14-4-1)39-29-40(31-15-5-2-6-16-31)49-46(48-39)35-20-12-18-33(26-35)32-17-11-19-34(25-32)36-27-43-45-44(28-36)51-42-24-10-8-22-38(42)47(45)37-21-7-9-23-41(37)50-43/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 684.70 g/mol, XLogP of 10.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153293369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).