3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole

C48H29N3 — CID 123334675

IUPAC3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1n2-c1cccc(-c2cccnc2)c1
InChIInChI=1S/C48H29N3/c1-49-35-23-25-46-44(29-35)43-28-33(22-24-45(43)51(46)36-15-8-13-32(27-36)34-14-10-26-50-30-34)47-39-17-4-6-19-41(39)48(42-20-7-5-18-40(42)47)38-21-9-12-31-11-2-3-16-37(31)38/h2-30H
InChIKeyJSFFJQIJSQTHQW-UHFFFAOYSA-N
MW647.78 g/mol
LogP13.19
Rot. Bonds4

About 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole

3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole (PubChem CID 123334675) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole.

Molecular Properties

Compound Name3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole
PubChem CID123334675
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1n2-c1cccc(-c2cccnc2)c1
InChIInChI=1S/C48H29N3/c1-49-35-23-25-46-44(29-35)43-28-33(22-24-45(43)51(46)36-15-8-13-32(27-36)34-14-10-26-50-30-34)47-39-17-4-6-19-41(39)48(42-20-7-5-18-40(42)47)38-21-9-12-31-11-2-3-16-37(31)38/h2-30H
InChIKeyJSFFJQIJSQTHQW-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

3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
CID 123347422
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409
N-(4-isocyanophenyl)-N-naphthalen-1-yl-6-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazol-3-amine
CID 123647373
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
8-(9,10-dinaphthalen-1-ylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole;8-(9,10-diphenylanthracen-2-yl)-5-(4-phenylphenyl)pyrido[4,3-b]indole;8-(9-naphthalen-1-yl-10-phenanthren-9-ylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 158322958
2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole
CID 160942314
3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 140725187
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
4-[6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-phenylbenzo[k]phenanthridine;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 160501974
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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole?
The IUPAC name of 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole (CID 123334675) is 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole.
What is the SMILES notation for 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole?
The canonical SMILES for 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc1n2-c1cccc(-c2cccnc2)c1.
What is the InChIKey of 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole?
The InChIKey is JSFFJQIJSQTHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-49-35-23-25-46-44(29-35)43-28-33(22-24-45(43)51(46)36-15-8-13-32(27-36)34-14-10-26-50-30-34)47-39-17-4-6-19-41(39)48(42-20-7-5-18-40(42)47)38-21-9-12-31-11-2-3-16-37(31)38/h2-30H.
What are the key properties of 3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole?
3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole 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-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole is sourced from PubChem (CID 123334675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).