12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C48H28N2 — CID 122466450

IUPAC12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ncc7c(n6)-c6cccc8cccc-7c68)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C48H28N2/c1-3-10-29(11-4-1)35-22-20-32-21-23-38-41(30-12-5-2-6-13-30)27-42(39-25-24-37(35)45(32)46(38)39)33-16-7-17-34(26-33)48-49-28-43-36-18-8-14-31-15-9-19-40(44(31)36)47(43)50-48/h1-28H
InChIKeyQFWQYIKPHYTJMI-UHFFFAOYSA-N
MW632.77 g/mol
LogP12.84
Rot. Bonds4

About 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 122466450) has the molecular formula C48H28N2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

Compound Name12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
PubChem CID122466450
Molecular FormulaC48H28N2
Molecular Weight632.77 g/mol
Exact Mass632.23
IUPAC Name12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ncc7c(n6)-c6cccc8cccc-7c68)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C48H28N2/c1-3-10-29(11-4-1)35-22-20-32-21-23-38-41(30-12-5-2-6-13-30)27-42(39-25-24-37(35)45(32)46(38)39)33-16-7-17-34(26-33)48-49-28-43-36-18-8-14-31-15-9-19-40(44(31)36)47(43)50-48/h1-28H
InChIKeyQFWQYIKPHYTJMI-UHFFFAOYSA-N
XLogP12.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene with MolForge

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Related Compounds

12-[4-[3,8-bis(2-phenylphenyl)pyren-1-yl]phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122466527
4-(3,8-diphenylpyren-1-yl)-12,14-diphenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 122466494
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
2-phenyl-4-(2-phenylphenyl)-5-[2-phenyl-4-(2-phenylphenyl)pyrimidin-5-yl]pyrimidine
CID 58947716
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The IUPAC name of 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 122466450) is 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.
What is the SMILES notation for 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The canonical SMILES for 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ncc7c(n6)-c6cccc8cccc-7c68)c5)c5ccc2c3c45)cc1.
What is the InChIKey of 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The InChIKey is QFWQYIKPHYTJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c1-3-10-29(11-4-1)35-22-20-32-21-23-38-41(30-12-5-2-6-13-30)27-42(39-25-24-37(35)45(32)46(38)39)33-16-7-17-34(26-33)48-49-28-43-36-18-8-14-31-15-9-19-40(44(31)36)47(43)50-48/h1-28H.
What are the key properties of 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 632.77 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3,8-diphenylpyren-1-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 122466450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).