CID 167399153

C37H32N5O+ — CID 167399153

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3c(C#N)cc(Oc4cccc([N@@+]56[CH-][N@@+](C)(C5)c5ccccc56)c4)cc32)c1
InChIInChI=1S/C37H32N5O/c1-37(2,3)26-16-17-39-35(19-26)40-31-13-6-5-12-30(31)36-25(22-38)18-29(21-32(36)40)43-28-11-9-10-27(20-28)42-23-41(4,24-42)33-14-7-8-15-34(33)42/h5-21,23H,24H2,1-4H3/q+1/t41-,42+/m0/s1
InChIKeyHEAPBSFTGJFYHV-ACEXITHZSA-N
MW562.70 g/mol
LogP8.82
Rot. Bonds4

About CID 167399153

CID 167399153 (PubChem CID 167399153) has the molecular formula C37H32N5O+ and a molecular weight of 562.70 g/mol.

Molecular Properties

Compound NameCID 167399153
PubChem CID167399153
Molecular FormulaC37H32N5O+
Molecular Weight562.70 g/mol
Exact Mass562.26
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3c(C#N)cc(Oc4cccc([N@@+]56[CH-][N@@+](C)(C5)c5ccccc56)c4)cc32)c1
InChIInChI=1S/C37H32N5O/c1-37(2,3)26-16-17-39-35(19-26)40-31-13-6-5-12-30(31)36-25(22-38)18-29(21-32(36)40)43-28-11-9-10-27(20-28)42-23-41(4,24-42)33-14-7-8-15-34(33)42/h5-21,23H,24H2,1-4H3/q+1/t41-,42+/m0/s1
InChIKeyHEAPBSFTGJFYHV-ACEXITHZSA-N
XLogP8.82
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]carbazole-4-carbonitrile
CID 155635818
CID 167382401
CID 167382401
CID 167382638
CID 167382638
CID 167399389
CID 167399389
CID 167381693
CID 167381693
CID 167381870
CID 167381870
CID 167382266
CID 167382266
CID 167382438
CID 167382438
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
CID 167399349
CID 167399349
9-(4-tert-butyl-2-pyridinyl)-7-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole-3-carbonitrile
CID 155636196
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375

Frequently Asked Questions

What is the IUPAC name of CID 167399153?
The IUPAC name of CID 167399153 (CID 167399153) is not available.
What is the SMILES notation for CID 167399153?
The canonical SMILES for CID 167399153 is CC(C)(C)c1ccnc(-n2c3ccccc3c3c(C#N)cc(Oc4cccc([N@@+]56[CH-][N@@+](C)(C5)c5ccccc56)c4)cc32)c1.
What is the InChIKey of CID 167399153?
The InChIKey is HEAPBSFTGJFYHV-ACEXITHZSA-N. The full InChI is InChI=1S/C37H32N5O/c1-37(2,3)26-16-17-39-35(19-26)40-31-13-6-5-12-30(31)36-25(22-38)18-29(21-32(36)40)43-28-11-9-10-27(20-28)42-23-41(4,24-42)33-14-7-8-15-34(33)42/h5-21,23H,24H2,1-4H3/q+1/t41-,42+/m0/s1.
What are the key properties of CID 167399153?
CID 167399153 has a molecular weight of 562.70 g/mol, XLogP of 8.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399153 is sourced from PubChem (CID 167399153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).