[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone

C52H55N3O — CID 177036009

IUPAC[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C(=O)c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C52H55N3O/c1-49(2,3)34-13-17-44-40(27-34)41-28-35(50(4,5)6)14-18-45(41)54(44)38-25-33(48(56)32-21-23-53-24-22-32)26-39(31-38)55-46-19-15-36(51(7,8)9)29-42(46)43-30-37(52(10,11)12)16-20-47(43)55/h13-31H,1-12H3
InChIKeyYNDRVHKTMOOPPW-UHFFFAOYSA-N
MW738.03 g/mol
LogP13.70
Rot. Bonds4

About [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone

[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone (PubChem CID 177036009) has the molecular formula C52H55N3O and a molecular weight of 738.03 g/mol. Its IUPAC name is [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone
PubChem CID177036009
Molecular FormulaC52H55N3O
Molecular Weight738.03 g/mol
Exact Mass737.43
IUPAC Name[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C(=O)c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C52H55N3O/c1-49(2,3)34-13-17-44-40(27-34)41-28-35(50(4,5)6)14-18-45(41)54(44)38-25-33(48(56)32-21-23-53-24-22-32)26-39(31-38)55-46-19-15-36(51(7,8)9)29-42(46)43-30-37(52(10,11)12)16-20-47(43)55/h13-31H,1-12H3
InChIKeyYNDRVHKTMOOPPW-UHFFFAOYSA-N
XLogP13.70
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone?
The IUPAC name of [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone (CID 177036009) is [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C(=O)c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone?
The InChIKey is YNDRVHKTMOOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3O/c1-49(2,3)34-13-17-44-40(27-34)41-28-35(50(4,5)6)14-18-45(41)54(44)38-25-33(48(56)32-21-23-53-24-22-32)26-39(31-38)55-46-19-15-36(51(7,8)9)29-42(46)43-30-37(52(10,11)12)16-20-47(43)55/h13-31H,1-12H3.
What are the key properties of [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone?
[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone has a molecular weight of 738.03 g/mol, XLogP of 13.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 177036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).