6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C35H27N3 — CID 45278517

IUPAC6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESCCCCc1cccc(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1
InChIInChI=1S/C35H27N3/c1-2-3-11-23-12-10-17-26(22-23)35-36-29-20-18-27-31-28(19-21-30(37-35)32(29)31)34(25-15-8-5-9-16-25)38-33(27)24-13-6-4-7-14-24/h4-10,12-22H,2-3,11H2,1H3
InChIKeyDUBNPPFOAWFIEU-UHFFFAOYSA-N
MW489.62 g/mol
LogP9.11
Rot. Bonds6

About 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 45278517) has the molecular formula C35H27N3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID45278517
Molecular FormulaC35H27N3
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESCCCCc1cccc(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1
InChIInChI=1S/C35H27N3/c1-2-3-11-23-12-10-17-26(22-23)35-36-29-20-18-27-31-28(19-21-30(37-35)32(29)31)34(25-15-8-5-9-16-25)38-33(27)24-13-6-4-7-14-24/h4-10,12-22H,2-3,11H2,1H3
InChIKeyDUBNPPFOAWFIEU-UHFFFAOYSA-N
XLogP9.11
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene with MolForge

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Related Compounds

6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 45278602
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650
12,14-diphenyl-5,6,7,13-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 24766544
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
6-butyl-2-methyl-3,4-diphenylquinoline
CID 134847641
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
4-methyl-2-[2-[3-(6-phenylhexyl)phenyl]-4-pyridinyl]quinazoline
CID 140675988
2-[3-(3-butylphenyl)phenyl]pyridine
CID 58401104
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621692
2-(3-ethylphenyl)quinazoline-4-carboxylic acid
CID 159702981
butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 142314968
12-[4,6-bis(3-octylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 157107156

Frequently Asked Questions

What is the IUPAC name of 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 45278517) is 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is CCCCc1cccc(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.
What is the InChIKey of 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is DUBNPPFOAWFIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3/c1-2-3-11-23-12-10-17-26(22-23)35-36-29-20-18-27-31-28(19-21-30(37-35)32(29)31)34(25-15-8-5-9-16-25)38-33(27)24-13-6-4-7-14-24/h4-10,12-22H,2-3,11H2,1H3.
What are the key properties of 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 489.62 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 45278517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).