3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole

C48H29N3 — CID 123209829

IUPAC3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccccn4)c4cc(-c5cccc6ccccc56)ccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C48H29N3/c1-49-34-23-26-46-42(30-34)41-29-33(22-25-45(41)51(46)35-14-3-2-4-15-35)47-38-17-7-8-18-39(38)48(44-20-9-10-27-50-44)43-28-32(21-24-40(43)47)37-19-11-13-31-12-5-6-16-36(31)37/h2-30H
InChIKeyYJEZLWZORJMXKE-UHFFFAOYSA-N
MW647.78 g/mol
LogP13.19
Rot. Bonds4

About 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole

3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole (PubChem CID 123209829) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
PubChem CID123209829
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccccn4)c4cc(-c5cccc6ccccc56)ccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C48H29N3/c1-49-34-23-26-46-42(30-34)41-29-33(22-25-45(41)51(46)35-14-3-2-4-15-35)47-38-17-7-8-18-39(38)48(44-20-9-10-27-50-44)43-28-32(21-24-40(43)47)37-19-11-13-31-12-5-6-16-36(31)37/h2-30H
InChIKeyYJEZLWZORJMXKE-UHFFFAOYSA-N
XLogP13.19
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 513.19
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

6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 123176702
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
CID 88886703
3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole
CID 123334675
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
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
N-(4-isocyanophenyl)-N-naphthalen-1-yl-6-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazol-3-amine
CID 123647373
3-[9,10-dinaphthalen-1-yl-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;2-naphthalen-1-yl-6,9,10-triphenylanthracene;2,9,10-trinaphthalen-1-yl-6-phenylanthracene
CID 160576501
8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
CID 88886611
3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
CID 123347422
9-phenyl-2-pyridin-2-yl-6-[3-[2-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 140814524
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole?
The IUPAC name of 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole (CID 123209829) is 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole?
The canonical SMILES for 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccccn4)c4cc(-c5cccc6ccccc56)ccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole?
The InChIKey is YJEZLWZORJMXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-49-34-23-26-46-42(30-34)41-29-33(22-25-45(41)51(46)35-14-3-2-4-15-35)47-38-17-7-8-18-39(38)48(44-20-9-10-27-50-44)43-28-32(21-24-40(43)47)37-19-11-13-31-12-5-6-16-36(31)37/h2-30H.
What are the key properties of 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole?
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole has a molecular weight of 647.78 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole is sourced from PubChem (CID 123209829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).