1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

C50H46N4O — CID 171769533

IUPAC1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
SMILES[2H]C(C)(C)c1c(C)ccc2c3ccc(C)c(C([2H])(C)C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(C)cc(-c7cc(C)ccn7)c6)cc54)c3)c12
InChIInChI=1S/C50H46N4O/c1-29(2)47-33(7)13-16-41-42-17-14-34(8)48(30(3)4)50(42)53(49(41)47)36-20-22-52-46(27-36)54-44-12-10-9-11-39(44)40-18-15-37(28-45(40)54)55-38-24-32(6)23-35(26-38)43-25-31(5)19-21-51-43/h9-30H,1-8H3/i29D,30D
InChIKeyKOMQNNOOWPUCBU-AIITUZFNSA-N
MW720.96 g/mol
LogP13.61
Rot. Bonds7

About 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (PubChem CID 171769533) has the molecular formula C50H46N4O and a molecular weight of 720.96 g/mol. Its IUPAC name is 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.

Molecular Properties

Compound Name1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
PubChem CID171769533
Molecular FormulaC50H46N4O
Molecular Weight720.96 g/mol
Exact Mass720.38
IUPAC Name1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
SMILES[2H]C(C)(C)c1c(C)ccc2c3ccc(C)c(C([2H])(C)C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(C)cc(-c7cc(C)ccn7)c6)cc54)c3)c12
InChIInChI=1S/C50H46N4O/c1-29(2)47-33(7)13-16-41-42-17-14-34(8)48(30(3)4)50(42)53(49(41)47)36-20-22-52-46(27-36)54-44-12-10-9-11-39(44)40-18-15-37(28-45(40)54)55-38-24-32(6)23-35(26-38)43-25-31(5)19-21-51-43/h9-30H,1-8H3/i29D,30D
InChIKeyKOMQNNOOWPUCBU-AIITUZFNSA-N
XLogP13.61
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,7,8-tetramethyl-9-[2-[2-(3-pyridin-2-ylphenoxy)carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769380
10-[9-[4-(1,8-dimethylcarbazol-9-yl)-2-pyridinyl]carbazol-2-yl]oxypyrazolo[1,5-f]phenanthridine
CID 171769293
5-(4-methyl-2-pyridinyl)-12-phenyl-3-(3-pyridin-2-ylphenoxy)indolo[3,2-c]carbazole
CID 140884641
2-[3-[5-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 158912779
2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxy-5-pyrimidin-2-ylphenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
CID 157179162
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769115
2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 137465796
N,N-dimethyl-2-[2-[3-[5-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazin-2-yl]phenoxy]carbazol-9-yl]pyridin-4-amine
CID 157068270
2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414360
2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
CID 171769413
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
CID 171769181

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The IUPAC name of 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (CID 171769533) is 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.
What is the SMILES notation for 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The canonical SMILES for 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is [2H]C(C)(C)c1c(C)ccc2c3ccc(C)c(C([2H])(C)C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(C)cc(-c7cc(C)ccn7)c6)cc54)c3)c12.
What is the InChIKey of 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The InChIKey is KOMQNNOOWPUCBU-AIITUZFNSA-N. The full InChI is InChI=1S/C50H46N4O/c1-29(2)47-33(7)13-16-41-42-17-14-34(8)48(30(3)4)50(42)53(49(41)47)36-20-22-52-46(27-36)54-44-12-10-9-11-39(44)40-18-15-37(28-45(40)54)55-38-24-32(6)23-35(26-38)43-25-31(5)19-21-51-43/h9-30H,1-8H3/i29D,30D.
What are the key properties of 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole has a molecular weight of 720.96 g/mol, XLogP of 13.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-deuteriopropan-2-yl)-2,7-dimethyl-9-[2-[2-[3-methyl-5-(4-methyl-2-pyridinyl)phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is sourced from PubChem (CID 171769533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).