12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

C34H21N5O — CID 140798554

IUPAC12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILES[C-]#[N+]c1cccc(C2=NC(c3ccccc3)N=C(n3c4ccccc4c4ccc5c6ccccc6oc5c43)N2)c1
InChIInChI=1S/C34H21N5O/c1-35-23-13-9-12-22(20-23)33-36-32(21-10-3-2-4-11-21)37-34(38-33)39-28-16-7-5-14-24(28)26-18-19-27-25-15-6-8-17-29(25)40-31(27)30(26)39/h2-20,32H,(H,36,37,38)
InChIKeyDTFVDOLRGZMUFN-UHFFFAOYSA-N
MW515.58 g/mol
LogP8.20
Rot. Bonds2

About 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 140798554) has the molecular formula C34H21N5O and a molecular weight of 515.58 g/mol. Its IUPAC name is 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID140798554
Molecular FormulaC34H21N5O
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC Name12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILES[C-]#[N+]c1cccc(C2=NC(c3ccccc3)N=C(n3c4ccccc4c4ccc5c6ccccc6oc5c43)N2)c1
InChIInChI=1S/C34H21N5O/c1-35-23-13-9-12-22(20-23)33-36-32(21-10-3-2-4-11-21)37-34(38-33)39-28-16-7-5-14-24(28)26-18-19-27-25-15-6-8-17-29(25)40-31(27)30(26)39/h2-20,32H,(H,36,37,38)
InChIKeyDTFVDOLRGZMUFN-UHFFFAOYSA-N
XLogP8.20
TPSA59.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]dibenzofuran-3-yl]carbazole
CID 167032747
9-[6-phenyl-4-(9-phenyldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazin-2-yl]carbazole
CID 174276647
5-(6-dibenzofuran-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166915553
9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702509
12-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144564741
12-[3-[1-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146227203
5-[2-dibenzofuran-4-yl-4-[2-(3-phenylphenyl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155475017
7-(6-dibenzofuran-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 166915507
9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
CID 167403636
(4R)-2-chloro-4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 146489534
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
3-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 166961453

Frequently Asked Questions

What is the IUPAC name of 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 140798554) is 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is [C-]#[N+]c1cccc(C2=NC(c3ccccc3)N=C(n3c4ccccc4c4ccc5c6ccccc6oc5c43)N2)c1.
What is the InChIKey of 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is DTFVDOLRGZMUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N5O/c1-35-23-13-9-12-22(20-23)33-36-32(21-10-3-2-4-11-21)37-34(38-33)39-28-16-7-5-14-24(28)26-18-19-27-25-15-6-8-17-29(25)40-31(27)30(26)39/h2-20,32H,(H,36,37,38).
What are the key properties of 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 515.58 g/mol, XLogP of 8.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(3-isocyanophenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 140798554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).