3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole

C38H30BrN3O2 — CID 156629916

IUPAC3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)(C)c1ccnc(-c2ccc(Oc3cccc(Oc4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3Br)cc2)c1
InChIInChI=1S/C38H30BrN3O2/c1-38(2,3)26-20-22-40-31(23-26)25-14-16-27(17-15-25)43-34-11-8-12-35(37(34)39)44-28-18-19-33-30(24-28)29-9-4-5-10-32(29)42(33)36-13-6-7-21-41-36/h4-24H,1-3H3
InChIKeyDPIQEGORAGOXJP-UHFFFAOYSA-N
MW640.58 g/mol
LogP10.89
Rot. Bonds6

About 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole

3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 156629916) has the molecular formula C38H30BrN3O2 and a molecular weight of 640.58 g/mol. Its IUPAC name is 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID156629916
Molecular FormulaC38H30BrN3O2
Molecular Weight640.58 g/mol
Exact Mass639.15
IUPAC Name3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)(C)c1ccnc(-c2ccc(Oc3cccc(Oc4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3Br)cc2)c1
InChIInChI=1S/C38H30BrN3O2/c1-38(2,3)26-20-22-40-31(23-26)25-14-16-27(17-15-25)43-34-11-8-12-35(37(34)39)44-28-18-19-33-30(24-28)29-9-4-5-10-32(29)42(33)36-13-6-7-21-41-36/h4-24H,1-3H3
InChIKeyDPIQEGORAGOXJP-UHFFFAOYSA-N
XLogP10.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
1-(3-bromo-5-tert-butylphenoxy)-9-pyridin-2-ylcarbazole
CID 175858978
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
2-[3-[(5-tert-butyl-2-pyridinyl)oxy]phenyl]-9-pyridin-2-ylcarbazole
CID 153421793
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 157233736
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-2-pyridinyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 90290347
20-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-17-pyridin-2-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 163456260
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031
[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxy-5-pyridin-2-ylphenyl]-trimethylgermane
CID 168743700
9-(4-tert-butyl-2-pyridinyl)-2-[4-(4-tert-butyl-2-pyridinyl)-6-deuterio-7-fluorodibenzofuran-2-yl]oxycarbazole
CID 177287879
19-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-1,9,23-triazadecacyclo[29.10.1.02,7.08,24.09,22.010,15.016,21.025,30.035,42.036,41]dotetraconta-2,4,6,8(24),10,12,14,16(21),17,19,22,25,27,29,31(42),32,34,36,38,40-icosaene
CID 168811501

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole (CID 156629916) is 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole is CC(C)(C)c1ccnc(-c2ccc(Oc3cccc(Oc4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3Br)cc2)c1.
What is the InChIKey of 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is DPIQEGORAGOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BrN3O2/c1-38(2,3)26-20-22-40-31(23-26)25-14-16-27(17-15-25)43-34-11-8-12-35(37(34)39)44-28-18-19-33-30(24-28)29-9-4-5-10-32(29)42(33)36-13-6-7-21-41-36/h4-24H,1-3H3.
What are the key properties of 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole?
3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 640.58 g/mol, XLogP of 10.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-3-[4-(4-tert-butyl-2-pyridinyl)phenoxy]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 156629916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).