1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C45H30N4 — CID 170536689

IUPAC1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C45H30N4/c1-4-14-31(15-5-1)33-24-26-35(27-25-33)44-46-43(34-18-8-3-9-19-34)47-45(48-44)37-28-36(32-16-6-2-7-17-32)29-38(30-37)49-41-22-12-10-20-39(41)40-21-11-13-23-42(40)49/h1-30H/i10D,11D,20D,21D,22D,23D
InChIKeyVWYPTYYAYJERLV-UNRWONNESA-N
MW632.80 g/mol
LogP11.30
Rot. Bonds6

About 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 170536689) has the molecular formula C45H30N4 and a molecular weight of 632.80 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
PubChem CID170536689
Molecular FormulaC45H30N4
Molecular Weight632.80 g/mol
Exact Mass632.28
IUPAC Name1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C45H30N4/c1-4-14-31(15-5-1)33-24-26-35(27-25-33)44-46-43(34-18-8-3-9-19-34)47-45(48-44)37-28-36(32-16-6-2-7-17-32)29-38(30-37)49-41-22-12-10-20-39(41)40-21-11-13-23-42(40)49/h1-30H/i10D,11D,20D,21D,22D,23D
InChIKeyVWYPTYYAYJERLV-UNRWONNESA-N
XLogP11.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole
CID 170536816
1,3,4,5,6,8-hexadeuterio-9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]carbazole
CID 170536687
1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170536800
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 170536789
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170536743
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170536831
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-phenyl-5-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267955
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 170536653
1,3,4,5,7,8,10-heptadeuterio-11-[3-(3-phenylphenyl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164847566
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170658973
1,3,4,5,6,8-hexadeuterio-9-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenylphenyl]carbazole
CID 170536757
4,5,7,16,18,19-hexadeuterio-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 168770618

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 170536689) is 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.
What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The InChIKey is VWYPTYYAYJERLV-UNRWONNESA-N. The full InChI is InChI=1S/C45H30N4/c1-4-14-31(15-5-1)33-24-26-35(27-25-33)44-46-43(34-18-8-3-9-19-34)47-45(48-44)37-28-36(32-16-6-2-7-17-32)29-38(30-37)49-41-22-12-10-20-39(41)40-21-11-13-23-42(40)49/h1-30H/i10D,11D,20D,21D,22D,23D.
What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 632.80 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 170536689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).