9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole

C40H36N6 — CID 118487824

IUPAC9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nccc(C(C)(C)C)n4)ccc32)n1
InChIInChI=1S/C40H36N6/c1-39(2,3)35-19-21-41-37(43-35)45-31-13-9-7-11-27(31)29-23-25(15-17-33(29)45)26-16-18-34-30(24-26)28-12-8-10-14-32(28)46(34)38-42-22-20-36(44-38)40(4,5)6/h7-24H,1-6H3
InChIKeyHNHIIPLOXJUTAK-UHFFFAOYSA-N
MW600.77 g/mol
LogP9.72
Rot. Bonds3

About 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole

9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole (PubChem CID 118487824) has the molecular formula C40H36N6 and a molecular weight of 600.77 g/mol. Its IUPAC name is 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole
PubChem CID118487824
Molecular FormulaC40H36N6
Molecular Weight600.77 g/mol
Exact Mass600.30
IUPAC Name9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nccc(C(C)(C)C)n4)ccc32)n1
InChIInChI=1S/C40H36N6/c1-39(2,3)35-19-21-41-37(43-35)45-31-13-9-7-11-27(31)29-23-25(15-17-33(29)45)26-16-18-34-30(24-26)28-12-8-10-14-32(28)46(34)38-42-22-20-36(44-38)40(4,5)6/h7-24H,1-6H3
InChIKeyHNHIIPLOXJUTAK-UHFFFAOYSA-N
XLogP9.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole;[2-[3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]-trimethylsilane;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcarbazol-3-yl]-6-methyl-9-phenylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-methyl-6-phenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 157075520
[2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane
CID 167027848
2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118083964
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
3-[9-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487701
3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086417
3-(9-phenylcarbazol-2-yl)-9-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 118028979
3-[9-[4-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;[4-[3-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]-dimethyl-phenylsilane
CID 157487848
3,9-diphenyl-6-[9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazol-3-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazole
CID 158736028
3-(9-phenylcarbazol-3-yl)-9-[4-[5-(3-phenylphenyl)-3-pyridinyl]pyrimidin-2-yl]carbazole
CID 90086381
9-naphthalen-1-yl-4-[3-(9-pyrimidin-2-ylcarbazol-3-yl)carbazol-9-yl]carbazole
CID 118487737
2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole
CID 172634674

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The IUPAC name of 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole (CID 118487824) is 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole.
What is the SMILES notation for 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The canonical SMILES for 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nccc(C(C)(C)C)n4)ccc32)n1.
What is the InChIKey of 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole?
The InChIKey is HNHIIPLOXJUTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6/c1-39(2,3)35-19-21-41-37(43-35)45-31-13-9-7-11-27(31)29-23-25(15-17-33(29)45)26-16-18-34-30(24-26)28-12-8-10-14-32(28)46(34)38-42-22-20-36(44-38)40(4,5)6/h7-24H,1-6H3.
What are the key properties of 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole?
9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole has a molecular weight of 600.77 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylpyrimidin-2-yl)-3-[9-(4-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazole is sourced from PubChem (CID 118487824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).