3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole

C41H38N4 — CID 140902431

IUPAC3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)ncn2)c2[nH]c3c(-c4cccc(-c5ccccc5)n4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C41H38N4/c1-40(2,3)28-20-30-31-21-29(41(4,5)6)23-33(37-24-36(42-25-43-37)27-16-11-8-12-17-27)39(31)45-38(30)32(22-28)35-19-13-18-34(44-35)26-14-9-7-10-15-26/h7-25,45H,1-6H3
InChIKeyCOAPXKDGBHDQFI-UHFFFAOYSA-N
MW586.78 g/mol
LogP10.77
Rot. Bonds4

About 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole

3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole (PubChem CID 140902431) has the molecular formula C41H38N4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
PubChem CID140902431
Molecular FormulaC41H38N4
Molecular Weight586.78 g/mol
Exact Mass586.31
IUPAC Name3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)ncn2)c2[nH]c3c(-c4cccc(-c5ccccc5)n4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C41H38N4/c1-40(2,3)28-20-30-31-21-29(41(4,5)6)23-33(37-24-36(42-25-43-37)27-16-11-8-12-17-27)39(31)45-38(30)32(22-28)35-19-13-18-34(44-35)26-14-9-7-10-15-26/h7-25,45H,1-6H3
InChIKeyCOAPXKDGBHDQFI-UHFFFAOYSA-N
XLogP10.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
4,12-ditert-butyl-22-phenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932974
4,12-ditert-butyl-18,26-difluoro-17,27-diphenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20,22,24(30),25,27-pentadecaene
CID 140932947
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile
CID 140902238
22-tert-butyl-4,12,17,27-tetraphenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932860
3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902473
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile
CID 140933157
17,22-ditert-butyl-4,12,27-triphenyl-8,29,31-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(28),2,4,6,9,11,13,15,17,19(31),20,22,24(30),25(29),26-pentadecaene
CID 140933024
3,6-difluoro-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902302
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-3,6-diphenyl-8-(4-phenyl-2-pyridinyl)-9H-carbazole
CID 140902266

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole (CID 140902431) is 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ncn2)c2[nH]c3c(-c4cccc(-c5ccccc5)n4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole?
The InChIKey is COAPXKDGBHDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4/c1-40(2,3)28-20-30-31-21-29(41(4,5)6)23-33(37-24-36(42-25-43-37)27-16-11-8-12-17-27)39(31)45-38(30)32(22-28)35-19-13-18-34(44-35)26-14-9-7-10-15-26/h7-25,45H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole?
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole has a molecular weight of 586.78 g/mol, XLogP of 10.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole is sourced from PubChem (CID 140902431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).