6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine

C45H28N4 — CID 122665826

IUPAC6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc3c4ccccc4nc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c6ccc6ccccc67)cc5)c4)n3n2)cc1
InChIInChI=1S/C45H28N4/c1-2-12-31(13-3-1)41-28-42-36-17-6-8-19-39(36)47-45(49(42)48-41)34-15-10-14-33(27-34)29-21-23-32(24-22-29)44-38-26-25-30-11-4-5-16-35(30)43(38)37-18-7-9-20-40(37)46-44/h1-28H
InChIKeyPTOJNHWKZDZVHB-UHFFFAOYSA-N
MW624.75 g/mol
LogP11.41
Rot. Bonds4

About 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine

6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665826) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID122665826
Molecular FormulaC45H28N4
Molecular Weight624.75 g/mol
Exact Mass624.23
IUPAC Name6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc3c4ccccc4nc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c6ccc6ccccc67)cc5)c4)n3n2)cc1
InChIInChI=1S/C45H28N4/c1-2-12-31(13-3-1)41-28-42-36-17-6-8-19-39(36)47-45(49(42)48-41)34-15-10-14-33(27-34)29-21-23-32(24-22-29)44-38-26-25-30-11-4-5-16-35(30)43(38)37-18-7-9-20-40(37)46-44/h1-28H
InChIKeyPTOJNHWKZDZVHB-UHFFFAOYSA-N
XLogP11.41
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-[4-(5-phenylpyrazolo[1,5-c]quinazolin-2-yl)phenyl]phenyl]phenyl]benzo[k]phenanthridine;6-[4-[4-[4-(5-phenylpyrazolo[1,5-c]quinazolin-2-yl)phenyl]phenyl]phenyl]benzo[k]phenanthridine
CID 157118523
14-phenyl-3-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123832
3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123256
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012
6-[4-(2-phenylimidazo[1,2-a]pyridin-7-yl)phenyl]benzo[k]phenanthridine
CID 122665237
12-phenyl-11-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]indolo[2,3-i]phenanthridine
CID 129123324
6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665626

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665826) is 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine is c1ccc(-c2cc3c4ccccc4nc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c6ccc6ccccc67)cc5)c4)n3n2)cc1.
What is the InChIKey of 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is PTOJNHWKZDZVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-2-12-31(13-3-1)41-28-42-36-17-6-8-19-39(36)47-45(49(42)48-41)34-15-10-14-33(27-34)29-21-23-32(24-22-29)44-38-26-25-30-11-4-5-16-35(30)43(38)37-18-7-9-20-40(37)46-44/h1-28H.
What are the key properties of 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine?
6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 624.75 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).