9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole

C42H34N6 — CID 155332350

IUPAC9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1cnc(C2(c3ncc(-n4c5ccccc5c5ccccc54)cn3)C3CC4CC(C3)CC2C4)nc1
InChIInChI=1S/C42H34N6/c1-5-13-36-32(9-1)33-10-2-6-14-37(33)47(36)30-22-43-40(44-23-30)42(28-18-26-17-27(20-28)21-29(42)19-26)41-45-24-31(25-46-41)48-38-15-7-3-11-34(38)35-12-4-8-16-39(35)48/h1-16,22-29H,17-21H2
InChIKeyXTMCORGGSGGBIH-UHFFFAOYSA-N
MW622.78 g/mol
LogP9.20
Rot. Bonds4

About 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole

9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole (PubChem CID 155332350) has the molecular formula C42H34N6 and a molecular weight of 622.78 g/mol. Its IUPAC name is 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole.

Molecular Properties

Compound Name9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole
PubChem CID155332350
Molecular FormulaC42H34N6
Molecular Weight622.78 g/mol
Exact Mass622.28
IUPAC Name9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1cnc(C2(c3ncc(-n4c5ccccc5c5ccccc54)cn3)C3CC4CC(C3)CC2C4)nc1
InChIInChI=1S/C42H34N6/c1-5-13-36-32(9-1)33-10-2-6-14-37(33)47(36)30-22-43-40(44-23-30)42(28-18-26-17-27(20-28)21-29(42)19-26)41-45-24-31(25-46-41)48-38-15-7-3-11-34(38)35-12-4-8-16-39(35)48/h1-16,22-29H,17-21H2
InChIKeyXTMCORGGSGGBIH-UHFFFAOYSA-N
XLogP9.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[2-(4-iodophenyl)-2-adamantyl]phenyl]carbazole
CID 155332348
9-[4-[2-(4-carbazol-9-ylphenyl)-2-tricyclo[4.4.1.13,8]dodecanyl]phenyl]carbazole
CID 118965630
9-(7'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)carbazole
CID 156578319
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262
3-(2-bromo-2-adamantyl)-9-phenylcarbazole
CID 155642852
triphenyl-[3-(3-spiro[acridine-9,2'-adamantane]-10-ylcarbazol-9-yl)phenyl]silane
CID 163761357
[2-(4-carbazol-9-ylphenyl)-2-adamantyl]-diphenylborane
CID 155642855
3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809981
9-(3-carbazol-9-ylphenyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-adamantane]
CID 164819333
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
9-quinolin-3-ylcarbazole
CID 138984974

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole?
The IUPAC name of 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole (CID 155332350) is 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole.
What is the SMILES notation for 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole?
The canonical SMILES for 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole is c1ccc2c(c1)c1ccccc1n2-c1cnc(C2(c3ncc(-n4c5ccccc5c5ccccc54)cn3)C3CC4CC(C3)CC2C4)nc1.
What is the InChIKey of 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole?
The InChIKey is XTMCORGGSGGBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6/c1-5-13-36-32(9-1)33-10-2-6-14-37(33)47(36)30-22-43-40(44-23-30)42(28-18-26-17-27(20-28)21-29(42)19-26)41-45-24-31(25-46-41)48-38-15-7-3-11-34(38)35-12-4-8-16-39(35)48/h1-16,22-29H,17-21H2.
What are the key properties of 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole?
9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole has a molecular weight of 622.78 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(5-carbazol-9-ylpyrimidin-2-yl)-2-adamantyl]pyrimidin-5-yl]carbazole is sourced from PubChem (CID 155332350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).