3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole

C58H39N5O — CID 123363560

IUPAC3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)ccc1n2-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C58H39N5O/c1-57(2)46-15-9-6-12-38(46)40-23-18-34(29-48(40)57)55-60-54(61-56(62-55)35-19-24-41-39-13-7-10-16-47(39)58(3,4)49(41)30-35)33-20-25-50-43(28-33)44-31-36(59-5)21-26-51(44)63(50)37-22-27-53-45(32-37)42-14-8-11-17-52(42)64-53/h6-32H,1-4H3
InChIKeyFWFALYXRFQOJMJ-UHFFFAOYSA-N
MW821.98 g/mol
LogP15.03
Rot. Bonds4

About 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole

3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole (PubChem CID 123363560) has the molecular formula C58H39N5O and a molecular weight of 821.98 g/mol. Its IUPAC name is 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole.

Molecular Properties

Compound Name3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole
PubChem CID123363560
Molecular FormulaC58H39N5O
Molecular Weight821.98 g/mol
Exact Mass821.32
IUPAC Name3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)ccc1n2-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C58H39N5O/c1-57(2)46-15-9-6-12-38(46)40-23-18-34(29-48(40)57)55-60-54(61-56(62-55)35-19-24-41-39-13-7-10-16-47(39)58(3,4)49(41)30-35)33-20-25-50-43(28-33)44-31-36(59-5)21-26-51(44)63(50)37-22-27-53-45(32-37)42-14-8-11-17-52(42)64-53/h6-32H,1-4H3
InChIKeyFWFALYXRFQOJMJ-UHFFFAOYSA-N
XLogP15.03
TPSA61.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
CID 123166974
3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(6-phenyldibenzofuran-2-yl)carbazole
CID 170080701
9-dibenzofuran-2-yl-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 129312344
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986
3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole
CID 170080771
3-carbazol-9-yl-9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147106335
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 158323830
3-dibenzofuran-2-yl-9-(4-dibenzofuran-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)carbazole
CID 121449411
9-[3-dibenzofuran-2-yl-5-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 67678611
3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole
CID 123833694
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 153462820

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole?
The IUPAC name of 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole (CID 123363560) is 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole.
What is the SMILES notation for 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole?
The canonical SMILES for 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)ccc1n2-c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole?
The InChIKey is FWFALYXRFQOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5O/c1-57(2)46-15-9-6-12-38(46)40-23-18-34(29-48(40)57)55-60-54(61-56(62-55)35-19-24-41-39-13-7-10-16-47(39)58(3,4)49(41)30-35)33-20-25-50-43(28-33)44-31-36(59-5)21-26-51(44)63(50)37-22-27-53-45(32-37)42-14-8-11-17-52(42)64-53/h6-32H,1-4H3.
What are the key properties of 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole?
3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole has a molecular weight of 821.98 g/mol, XLogP of 15.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole is sourced from PubChem (CID 123363560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).