9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole

C42H36N4Si — CID 159811199

IUPAC9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole
SMILESCc1cc(-c2ccc3c4ccccc4n(-c4cccc([Si@]5(c6ccccn6)C6=CCCC=C6C(C)(C)c6ccccc65)c4)c3c2)n[nH]1
InChIInChI=1S/C42H36N4Si/c1-28-25-36(45-44-28)29-22-23-33-32-15-4-7-18-37(32)46(38(33)26-29)30-13-12-14-31(27-30)47(41-21-10-11-24-43-41)39-19-8-5-16-34(39)42(2,3)35-17-6-9-20-40(35)47/h4-5,7-8,10-27H,6,9H2,1-3H3,(H,44,45)/t47-/m1/s1
InChIKeyFJLLLQMQIDUGLR-QZNUWAOFSA-N
MW624.86 g/mol
LogP7.82
Rot. Bonds4

About 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole

9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole (PubChem CID 159811199) has the molecular formula C42H36N4Si and a molecular weight of 624.86 g/mol. Its IUPAC name is 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole
PubChem CID159811199
Molecular FormulaC42H36N4Si
Molecular Weight624.86 g/mol
Exact Mass624.27
IUPAC Name9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole
SMILESCc1cc(-c2ccc3c4ccccc4n(-c4cccc([Si@]5(c6ccccn6)C6=CCCC=C6C(C)(C)c6ccccc65)c4)c3c2)n[nH]1
InChIInChI=1S/C42H36N4Si/c1-28-25-36(45-44-28)29-22-23-33-32-15-4-7-18-37(32)46(38(33)26-29)30-13-12-14-31(27-30)47(41-21-10-11-24-43-41)39-19-8-5-16-34(39)42(2,3)35-17-6-9-20-40(35)47/h4-5,7-8,10-27H,6,9H2,1-3H3,(H,44,45)/t47-/m1/s1
InChIKeyFJLLLQMQIDUGLR-QZNUWAOFSA-N
XLogP7.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole?
The IUPAC name of 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole (CID 159811199) is 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole.
What is the SMILES notation for 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole?
The canonical SMILES for 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole is Cc1cc(-c2ccc3c4ccccc4n(-c4cccc([Si@]5(c6ccccn6)C6=CCCC=C6C(C)(C)c6ccccc65)c4)c3c2)n[nH]1.
What is the InChIKey of 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole?
The InChIKey is FJLLLQMQIDUGLR-QZNUWAOFSA-N. The full InChI is InChI=1S/C42H36N4Si/c1-28-25-36(45-44-28)29-22-23-33-32-15-4-7-18-37(32)46(38(33)26-29)30-13-12-14-31(27-30)47(41-21-10-11-24-43-41)39-19-8-5-16-34(39)42(2,3)35-17-6-9-20-40(35)47/h4-5,7-8,10-27H,6,9H2,1-3H3,(H,44,45)/t47-/m1/s1.
What are the key properties of 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole?
9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole has a molecular weight of 624.86 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(5S)-10,10-dimethyl-5-pyridin-2-yl-7,8-dihydrobenzo[b][1]benzosilin-5-yl]phenyl]-2-(5-methyl-1H-pyrazol-3-yl)carbazole is sourced from PubChem (CID 159811199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).