10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile

C46H29N5 — CID 139356615

IUPAC10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3c3cc(C4N=C(c5ccccc5)NC(c5cccc(-n6c7ccccc7c7ccccc76)c5)=N4)ccc3c2c1
InChIInChI=1S/C46H29N5/c47-28-29-21-23-36-34-15-4-5-16-35(34)41-27-32(22-24-37(41)40(36)25-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-13-10-14-33(26-31)51-42-19-8-6-17-38(42)39-18-7-9-20-43(39)51/h1-27,46H,(H,48,49,50)
InChIKeyLPBMQORNNYBBGI-UHFFFAOYSA-N
MW651.77 g/mol
LogP10.61
Rot. Bonds4

About 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile

10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile (PubChem CID 139356615) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile.

Molecular Properties

Compound Name10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile
PubChem CID139356615
Molecular FormulaC46H29N5
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3c3cc(C4N=C(c5ccccc5)NC(c5cccc(-n6c7ccccc7c7ccccc76)c5)=N4)ccc3c2c1
InChIInChI=1S/C46H29N5/c47-28-29-21-23-36-34-15-4-5-16-35(34)41-27-32(22-24-37(41)40(36)25-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-13-10-14-33(26-31)51-42-19-8-6-17-38(42)39-18-7-9-20-43(39)51/h1-27,46H,(H,48,49,50)
InChIKeyLPBMQORNNYBBGI-UHFFFAOYSA-N
XLogP10.61
TPSA65.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[3-(11,11-dimethyl-9,10-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile
CID 144943179
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-[4-(3-carbazol-9-ylphenyl)-6-phenyl-3,5-diaza-1-azanidacyclohex-3-en-2-yl]benzonitrile
CID 144943202
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile;4-[3-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 157150513
5-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 162363414
9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 145085465
9-[3-(5-cyano-2-pyridinyl)phenyl]carbazole-3-carbonitrile
CID 146543206
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
2-methyl-6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;2-methyl-7-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole-3-carbonitrile
CID 160584678

Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile?
The IUPAC name of 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile (CID 139356615) is 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile.
What is the SMILES notation for 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile?
The canonical SMILES for 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile is N#Cc1ccc2c3ccccc3c3cc(C4N=C(c5ccccc5)NC(c5cccc(-n6c7ccccc7c7ccccc76)c5)=N4)ccc3c2c1.
What is the InChIKey of 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile?
The InChIKey is LPBMQORNNYBBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c47-28-29-21-23-36-34-15-4-5-16-35(34)41-27-32(22-24-37(41)40(36)25-29)46-49-44(30-11-2-1-3-12-30)48-45(50-46)31-13-10-14-33(26-31)51-42-19-8-6-17-38(42)39-18-7-9-20-43(39)51/h1-27,46H,(H,48,49,50).
What are the key properties of 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile?
10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 10.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile is sourced from PubChem (CID 139356615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).