3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole

C63H47N5 — CID 167403592

IUPAC3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
SMILESC=C/C(=C\C=C\C1=NC(c2ccccc2)NC(c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6c(c7ccccc75)C=CCC6)ccc43)c(-c3ccccc3)c2)=N1)c1ccccc1
InChIInChI=1S/C63H47N5/c1-2-43(44-22-7-3-8-23-44)30-21-37-60-64-62(47-28-13-6-14-29-47)66-63(65-60)48-40-53(45-24-9-4-10-25-45)61(54(41-48)46-26-11-5-12-27-46)68-58-36-20-17-33-52(58)55-42-49(38-39-59(55)68)67-56-34-18-15-31-50(56)51-32-16-19-35-57(51)67/h2-18,20-34,36-42,62H,1,19,35H2,(H,64,65,66)/b37-21+,43-30+
InChIKeyBDNKLMQFFBCEJF-PTPBHAHOSA-N
MW874.10 g/mol
LogP15.29
Rot. Bonds10

About 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole

3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole (PubChem CID 167403592) has the molecular formula C63H47N5 and a molecular weight of 874.10 g/mol. Its IUPAC name is 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
PubChem CID167403592
Molecular FormulaC63H47N5
Molecular Weight874.10 g/mol
Exact Mass873.38
IUPAC Name3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
SMILESC=C/C(=C\C=C\C1=NC(c2ccccc2)NC(c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6c(c7ccccc75)C=CCC6)ccc43)c(-c3ccccc3)c2)=N1)c1ccccc1
InChIInChI=1S/C63H47N5/c1-2-43(44-22-7-3-8-23-44)30-21-37-60-64-62(47-28-13-6-14-29-47)66-63(65-60)48-40-53(45-24-9-4-10-25-45)61(54(41-48)46-26-11-5-12-27-46)68-58-36-20-17-33-52(58)55-42-49(38-39-59(55)68)67-56-34-18-15-31-50(56)51-32-16-19-35-57(51)67/h2-18,20-34,36-42,62H,1,19,35H2,(H,64,65,66)/b37-21+,43-30+
InChIKeyBDNKLMQFFBCEJF-PTPBHAHOSA-N
XLogP15.29
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.10
LogP ≤ 515.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 168748082
2,6-di(carbazol-9-yl)-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 153304562
9-[9-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
CID 163879853
7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822
3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
CID 145212458
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
CID 167401851
2-carbazol-9-yl-9-[(1Z,3Z)-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,3-diphenylhexa-1,3,5-trien-2-yl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 177276895
9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
CID 167403636

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole?
The IUPAC name of 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole (CID 167403592) is 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole.
What is the SMILES notation for 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole?
The canonical SMILES for 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole is C=C/C(=C\C=C\C1=NC(c2ccccc2)NC(c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6c(c7ccccc75)C=CCC6)ccc43)c(-c3ccccc3)c2)=N1)c1ccccc1.
What is the InChIKey of 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole?
The InChIKey is BDNKLMQFFBCEJF-PTPBHAHOSA-N. The full InChI is InChI=1S/C63H47N5/c1-2-43(44-22-7-3-8-23-44)30-21-37-60-64-62(47-28-13-6-14-29-47)66-63(65-60)48-40-53(45-24-9-4-10-25-45)61(54(41-48)46-26-11-5-12-27-46)68-58-36-20-17-33-52(58)55-42-49(38-39-59(55)68)67-56-34-18-15-31-50(56)51-32-16-19-35-57(51)67/h2-18,20-34,36-42,62H,1,19,35H2,(H,64,65,66)/b37-21+,43-30+.
What are the key properties of 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole?
3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole has a molecular weight of 874.10 g/mol, XLogP of 15.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole is sourced from PubChem (CID 167403592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).