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

C54H32N2 — CID 122466494

IUPAC4-(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
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)-c2cccc4c(-c5cc(-c6ccccc6)c6ccc7ccc(-c8ccccc8)c8ccc5c6c78)ccc-3c24)cc1
InChIInChI=1S/C54H32N2/c1-5-14-33(15-6-1)38-26-24-35-25-27-42-46(34-16-7-2-8-17-34)32-47(43-30-29-41(38)48(35)50(42)43)39-28-31-44-49-40(39)22-13-23-45(49)53-51(44)52(36-18-9-3-10-19-36)55-54(56-53)37-20-11-4-12-21-37/h1-32H
InChIKeyYWCRKOJXCBDAIX-UHFFFAOYSA-N
MW708.86 g/mol
LogP14.51
Rot. Bonds5

About 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

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 (PubChem CID 122466494) has the molecular formula C54H32N2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID122466494
Molecular FormulaC54H32N2
Molecular Weight708.86 g/mol
Exact Mass708.26
IUPAC Name4-(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
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)-c2cccc4c(-c5cc(-c6ccccc6)c6ccc7ccc(-c8ccccc8)c8ccc5c6c78)ccc-3c24)cc1
InChIInChI=1S/C54H32N2/c1-5-14-33(15-6-1)38-26-24-35-25-27-42-46(34-16-7-2-8-17-34)32-47(43-30-29-41(38)48(35)50(42)43)39-28-31-44-49-40(39)22-13-23-45(49)53-51(44)52(36-18-9-3-10-19-36)55-54(56-53)37-20-11-4-12-21-37/h1-32H
InChIKeyYWCRKOJXCBDAIX-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
12,14-bis(4-carbazol-9-ylphenyl)-4-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 122466261
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
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
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-4-phenylquinazoline
CID 167410894
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
12-[3-(10-anthracen-2-ylanthracen-9-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 122466508
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 170188933
14-[4-(10-anthracen-1-ylanthracen-9-yl)phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122466510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)c3c(n2)-c2cccc4c(-c5cc(-c6ccccc6)c6ccc7ccc(-c8ccccc8)c8ccc5c6c78)ccc-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is YWCRKOJXCBDAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2/c1-5-14-33(15-6-1)38-26-24-35-25-27-42-46(34-16-7-2-8-17-34)32-47(43-30-29-41(38)48(35)50(42)43)39-28-31-44-49-40(39)22-13-23-45(49)53-51(44)52(36-18-9-3-10-19-36)55-54(56-53)37-20-11-4-12-21-37/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 708.86 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122466494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).