9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole

C46H30IN2- — CID 163925841

IUPAC9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
SMILESC[I-]c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc4ccc1c2c43
InChIInChI=1S/C46H30IN2/c1-47-41-26-19-32(42-10-6-7-27-48-42)28-40(41)35-23-16-31-17-24-38-34(22-15-30-18-25-39(35)46(31)45(30)38)29-13-20-33(21-14-29)49-43-11-4-2-8-36(43)37-9-3-5-12-44(37)49/h2-28H,1H3/q-1
InChIKeyCPYZITDFWPLOHB-UHFFFAOYSA-N
MW737.66 g/mol
LogP8.97
Rot. Bonds5

About 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole

9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole (PubChem CID 163925841) has the molecular formula C46H30IN2- and a molecular weight of 737.66 g/mol. Its IUPAC name is 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
PubChem CID163925841
Molecular FormulaC46H30IN2-
Molecular Weight737.66 g/mol
Exact Mass737.15
IUPAC Name9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
SMILESC[I-]c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc4ccc1c2c43
InChIInChI=1S/C46H30IN2/c1-47-41-26-19-32(42-10-6-7-27-48-42)28-40(41)35-23-16-31-17-24-38-34(22-15-30-18-25-39(35)46(31)45(30)38)29-13-20-33(21-14-29)49-43-11-4-2-8-36(43)37-9-3-5-12-44(37)49/h2-28H,1H3/q-1
InChIKeyCPYZITDFWPLOHB-UHFFFAOYSA-N
XLogP8.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.66
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-[6-(2-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 135130279
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
9-[4-[6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 58273614
9-phenyl-2-(6-pyridin-4-ylpyren-1-yl)carbazole
CID 135130218
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole
CID 58273517
7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
CID 118516736
9-[4-[2-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 88557862
9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole
CID 121422890
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole (CID 163925841) is 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole is C[I-]c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc4ccc1c2c43.
What is the InChIKey of 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole?
The InChIKey is CPYZITDFWPLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30IN2/c1-47-41-26-19-32(42-10-6-7-27-48-42)28-40(41)35-23-16-31-17-24-38-34(22-15-30-18-25-39(35)46(31)45(30)38)29-13-20-33(21-14-29)49-43-11-4-2-8-36(43)37-9-3-5-12-44(37)49/h2-28H,1H3/q-1.
What are the key properties of 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole?
9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole has a molecular weight of 737.66 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-(2-methyliodanuidyl-5-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 163925841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).