9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole

C40H41N5 — CID 170152606

IUPAC9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(N3C4CC5CC(C4)CC3C5)nc(N3C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C40H41N5/c1-2-6-28(7-3-1)29-10-11-37-35(22-29)34-8-4-5-9-36(34)45(37)39-23-38(43-30-14-24-12-25(16-30)17-31(43)15-24)41-40(42-39)44-32-18-26-13-27(20-32)21-33(44)19-26/h1-11,22-27,30-33H,12-21H2
InChIKeyALRWZURMBNNLOV-UHFFFAOYSA-N
MW591.80 g/mol
LogP8.78
Rot. Bonds4

About 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole

9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole (PubChem CID 170152606) has the molecular formula C40H41N5 and a molecular weight of 591.80 g/mol. Its IUPAC name is 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole.

Molecular Properties

Compound Name9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole
PubChem CID170152606
Molecular FormulaC40H41N5
Molecular Weight591.80 g/mol
Exact Mass591.34
IUPAC Name9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(N3C4CC5CC(C4)CC3C5)nc(N3C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C40H41N5/c1-2-6-28(7-3-1)29-10-11-37-35(22-29)34-8-4-5-9-36(34)45(37)39-23-38(43-30-14-24-12-25(16-30)17-31(43)15-24)41-40(42-39)44-32-18-26-13-27(20-32)21-33(44)19-26/h1-11,22-27,30-33H,12-21H2
InChIKeyALRWZURMBNNLOV-UHFFFAOYSA-N
XLogP8.78
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]-3-phenylcarbazole
CID 170152590
9-[4-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]-3-phenylcarbazole
CID 170152580
9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 170152619
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
9-(6-methyl-2-pyridinyl)-3-phenylcarbazole
CID 144734478
3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-9-[4-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 170152600
2-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-azatricyclo[3.3.1.13,7]decane
CID 170152704
2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 170152630
9-[2,6-bis[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]pyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole;9-[4,6-bis[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole
CID 158402871
9-[6-carbazol-9-yl-2-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]pyrimidin-4-yl]-3-[3-[2-(4,6-diphenylpyrimidin-2-yl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 146379780
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
9-[2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)pyrimidin-4-yl]-3-dibenzofuran-2-ylcarbazole
CID 126632043

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole?
The IUPAC name of 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole (CID 170152606) is 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole.
What is the SMILES notation for 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole?
The canonical SMILES for 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(N3C4CC5CC(C4)CC3C5)nc(N3C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole?
The InChIKey is ALRWZURMBNNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5/c1-2-6-28(7-3-1)29-10-11-37-35(22-29)34-8-4-5-9-36(34)45(37)39-23-38(43-30-14-24-12-25(16-30)17-31(43)15-24)41-40(42-39)44-32-18-26-13-27(20-32)21-33(44)19-26/h1-11,22-27,30-33H,12-21H2.
What are the key properties of 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole?
9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole has a molecular weight of 591.80 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(2-azatricyclo[3.3.1.13,7]decan-2-yl)pyrimidin-4-yl]-3-phenylcarbazole is sourced from PubChem (CID 170152606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).