6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

About 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 101386563) has the molecular formula C38H32N4O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name	6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID	101386563
Molecular Formula	C38H32N4O4
Molecular Weight	608.70 g/mol
Exact Mass	608.24
IUPAC Name	6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILES	CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(-c2ccnc(-c4ccccn4)c2)cc1)C3=O
InChI	InChI=1S/C38H32N4O4/c1-2-3-4-5-6-9-22-41-35(43)27-15-17-29-34-30(18-16-28(33(27)34)36(41)44)38(46)42(37(29)45)26-13-11-24(12-14-26)25-19-21-40-32(23-25)31-10-7-8-20-39-31/h7-8,10-21,23H,2-6,9,22H2,1H3
InChIKey	RVXYCRLISGJWOB-UHFFFAOYSA-N
XLogP	7.72
TPSA	100.54 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 101386563) is 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(-c2ccnc(-c4ccccn4)c2)cc1)C3=O.

What is the InChIKey of 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is RVXYCRLISGJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O4/c1-2-3-4-5-6-9-22-41-35(43)27-15-17-29-34-30(18-16-28(33(27)34)36(41)44)38(46)42(37(29)45)26-13-11-24(12-14-26)25-19-21-40-32(23-25)31-10-7-8-20-39-31/h7-8,10-21,23H,2-6,9,22H2,1H3.

What are the key properties of 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 608.70 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-octyl-13-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 101386563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).