11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one

C34H20N4O2 — CID 118248412

IUPAC11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
SMILESO=c1oc2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c2ccccc12
InChIInChI=1S/C34H20N4O2/c39-33-27-17-8-7-15-23(27)26-20-19-25-24-16-9-10-18-28(24)38(29(25)30(26)40-33)34-36-31(21-11-3-1-4-12-21)35-32(37-34)22-13-5-2-6-14-22/h1-20H
InChIKeyOUBPHNLUUVMOIC-UHFFFAOYSA-N
MW516.56 g/mol
LogP7.56
Rot. Bonds3

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one

11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one (PubChem CID 118248412) has the molecular formula C34H20N4O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one.

Molecular Properties

Compound Name11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
PubChem CID118248412
Molecular FormulaC34H20N4O2
Molecular Weight516.56 g/mol
Exact Mass516.16
IUPAC Name11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
SMILESO=c1oc2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c2ccccc12
InChIInChI=1S/C34H20N4O2/c39-33-27-17-8-7-15-23(27)26-20-19-25-24-16-9-10-18-28(24)38(29(25)30(26)40-33)34-36-31(21-11-3-1-4-12-21)35-32(37-34)22-13-5-2-6-14-22/h1-20H
InChIKeyOUBPHNLUUVMOIC-UHFFFAOYSA-N
XLogP7.56
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701783
11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one
CID 122677290
11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248339
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-[1]benzofuro[2,3-a]carbazole
CID 164757804
12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 146573160
12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 166953087
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-8,10-diphenyl-[1]benzofuro[2,3-a]carbazole
CID 164757777
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
CID 122524180
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122524114
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-a]carbazole
CID 164757785
12-[4-phenyl-6-[3-[2-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163732544

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one?
The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one (CID 118248412) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one.
What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one?
The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one is O=c1oc2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c2ccccc12.
What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one?
The InChIKey is OUBPHNLUUVMOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4O2/c39-33-27-17-8-7-15-23(27)26-20-19-25-24-16-9-10-18-28(24)38(29(25)30(26)40-33)34-36-31(21-11-3-1-4-12-21)35-32(37-34)22-13-5-2-6-14-22/h1-20H.
What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one?
11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one has a molecular weight of 516.56 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one is sourced from PubChem (CID 118248412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).