3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole

C40H27N3 — CID 123301938

IUPAC3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccc(C)cc4c(-c4ccncc4)c4ccc(C)cc34)ccc1n2-c1ccccc1
InChIInChI=1S/C40H27N3/c1-25-10-14-32-35(21-25)39(27-17-19-42-20-18-27)31-13-9-26(2)22-36(31)40(32)28-11-15-37-33(23-28)34-24-29(41-3)12-16-38(34)43(37)30-7-5-4-6-8-30/h4-24H,1-2H3
InChIKeyFIFQKRSKMBVAQV-UHFFFAOYSA-N
MW549.68 g/mol
LogP10.99
Rot. Bonds3

About 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole

3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole (PubChem CID 123301938) has the molecular formula C40H27N3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
PubChem CID123301938
Molecular FormulaC40H27N3
Molecular Weight549.68 g/mol
Exact Mass549.22
IUPAC Name3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccc(C)cc4c(-c4ccncc4)c4ccc(C)cc34)ccc1n2-c1ccccc1
InChIInChI=1S/C40H27N3/c1-25-10-14-32-35(21-25)39(27-17-19-42-20-18-27)31-13-9-26(2)22-36(31)40(32)28-11-15-37-33(23-28)34-24-29(41-3)12-16-38(34)43(37)30-7-5-4-6-8-30/h4-24H,1-2H3
InChIKeyFIFQKRSKMBVAQV-UHFFFAOYSA-N
XLogP10.99
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
CID 123347422
2-isocyano-6-methyl-9-phenylcarbazole
CID 140824455
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159365234
3,6-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 157052187
8-[6-(3-methyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 146427804
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 123176702
6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-3-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-4-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9-phenyl-10-pyridin-3-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9-phenyl-10-pyridin-4-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9-phenyl-10-quinolin-8-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 161162508
9-phenyl-3-[10-[4-[4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]carbazole
CID 164843390

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?
The IUPAC name of 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole (CID 123301938) is 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?
The canonical SMILES for 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccc(C)cc4c(-c4ccncc4)c4ccc(C)cc34)ccc1n2-c1ccccc1.
What is the InChIKey of 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?
The InChIKey is FIFQKRSKMBVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3/c1-25-10-14-32-35(21-25)39(27-17-19-42-20-18-27)31-13-9-26(2)22-36(31)40(32)28-11-15-37-33(23-28)34-24-29(41-3)12-16-38(34)43(37)30-7-5-4-6-8-30/h4-24H,1-2H3.
What are the key properties of 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?
3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole has a molecular weight of 549.68 g/mol, XLogP of 10.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-10-pyridin-4-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 123301938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).