2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole

C51H30N2 — CID 140820321

IUPAC2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c3ccc(-c4ccc(-c5cc6ccc7cc(-c8ccc9ccccc9c8)cc8ccc(c5)c6c78)cc4)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C51H30N2/c1-52-44-22-24-47-46-23-21-37(30-48(46)53(49(47)31-44)45-9-3-2-4-10-45)33-11-13-34(14-12-33)42-26-38-17-19-40-28-43(29-41-20-18-39(27-42)50(38)51(40)41)36-16-15-32-7-5-6-8-35(32)25-36/h2-31H
InChIKeyYJIRUXJCMGKOKU-UHFFFAOYSA-N
MW670.82 g/mol
LogP14.39
Rot. Bonds4

About 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole

2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 140820321) has the molecular formula C51H30N2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole
PubChem CID140820321
Molecular FormulaC51H30N2
Molecular Weight670.82 g/mol
Exact Mass670.24
IUPAC Name2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c3ccc(-c4ccc(-c5cc6ccc7cc(-c8ccc9ccccc9c8)cc8ccc(c5)c6c78)cc4)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C51H30N2/c1-52-44-22-24-47-46-23-21-37(30-48(46)53(49(47)31-44)45-9-3-2-4-10-45)33-11-13-34(14-12-33)42-26-38-17-19-40-28-43(29-41-20-18-39(27-42)50(38)51(40)41)36-16-15-32-7-5-6-8-35(32)25-36/h2-31H
InChIKeyYJIRUXJCMGKOKU-UHFFFAOYSA-N
XLogP14.39
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
CID 123166429
3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123848515
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-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123937352
2-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-7-isocyano-9-phenylcarbazole;2-isocyano-9-phenyl-7-[4-[7-(4-quinolin-8-ylphenyl)pyren-2-yl]phenyl]carbazole
CID 161445805
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
3-[4-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 118919603
7-naphthalen-2-yl-N,N,9-triphenylcarbazol-2-amine
CID 146573850
5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
CID 153433572
9-[4-(2,3-dinaphthalen-2-yl-1-phenylindol-6-yl)phenyl]carbazole
CID 118459339

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole (CID 140820321) is 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole is [C-]#[N+]c1ccc2c3ccc(-c4ccc(-c5cc6ccc7cc(-c8ccc9ccccc9c8)cc8ccc(c5)c6c78)cc4)cc3n(-c3ccccc3)c2c1.
What is the InChIKey of 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is YJIRUXJCMGKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2/c1-52-44-22-24-47-46-23-21-37(30-48(46)53(49(47)31-44)45-9-3-2-4-10-45)33-11-13-34(14-12-33)42-26-38-17-19-40-28-43(29-41-20-18-39(27-42)50(38)51(40)41)36-16-15-32-7-5-6-8-35(32)25-36/h2-31H.
What are the key properties of 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole?
2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 670.82 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 140820321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).