9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole

C45H33N5 — CID 137401527

IUPAC9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1
InChIInChI=1S/C45H33N5/c1-2-12-30(13-3-1)43-46-44(31-22-26-33(27-23-31)49-39-18-8-4-14-35(39)36-15-5-9-19-40(36)49)48-45(47-43)32-24-28-34(29-25-32)50-41-20-10-6-16-37(41)38-17-7-11-21-42(38)50/h1-6,8-16,18-29,35,39H,7,17H2
InChIKeyQGLYNYBSWYHCMZ-UHFFFAOYSA-N
MW643.79 g/mol
LogP10.51
Rot. Bonds5

About 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole

9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole (PubChem CID 137401527) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
PubChem CID137401527
Molecular FormulaC45H33N5
Molecular Weight643.79 g/mol
Exact Mass643.27
IUPAC Name9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1
InChIInChI=1S/C45H33N5/c1-2-12-30(13-3-1)43-46-44(31-22-26-33(27-23-31)49-39-18-8-4-14-35(39)36-15-5-9-19-40(36)49)48-45(47-43)32-24-28-34(29-25-32)50-41-20-10-6-16-37(41)38-17-7-11-21-42(38)50/h1-6,8-16,18-29,35,39H,7,17H2
InChIKeyQGLYNYBSWYHCMZ-UHFFFAOYSA-N
XLogP10.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,6-diphenylpyrazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 170262472
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
5-(4-phenylphenyl)-11-[4-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 156558011
9-[3-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,4,5,6-tetrahydrocarbazol-9-yl)-2-pyridinyl]-4a,9a-dihydrocarbazole
CID 163468865
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,23-decaene
CID 135192250
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole (CID 137401527) is 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole is C1=CC2c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7c(c8ccccc86)CCC=C7)cc5)n4)cc3)C2C=C1.
What is the InChIKey of 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole?
The InChIKey is QGLYNYBSWYHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5/c1-2-12-30(13-3-1)43-46-44(31-22-26-33(27-23-31)49-39-18-8-4-14-35(39)36-15-5-9-19-40(36)49)48-45(47-43)32-24-28-34(29-25-32)50-41-20-10-6-16-37(41)38-17-7-11-21-42(38)50/h1-6,8-16,18-29,35,39H,7,17H2.
What are the key properties of 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole?
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole has a molecular weight of 643.79 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 137401527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).