9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium

C93H66N3+ — CID 159267597

IUPAC9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium
SMILESC1=[N+](c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)C(c2ccccc2)c2ccccc21.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c4ccc(c1)c2c34
InChIInChI=1S/C49H36N2.C44H30N/c1-49(2,3)37-26-34-21-23-41-43(32-19-17-31(18-20-32)36-11-9-25-50-30-36)29-44(42-24-22-35(27-37)47(34)48(41)42)33-10-8-12-38(28-33)51-45-15-6-4-13-39(45)40-14-5-7-16-46(40)51;1-2-13-32(14-3-1)44-37-17-7-6-16-35(37)29-45(44)36-26-24-31(25-27-36)42-38-18-8-10-20-40(38)43(41-21-11-9-19-39(41)42)34-23-22-30-12-4-5-15-33(30)28-34/h4-30H,1-3H3;1-29,44H/q;+1
InChIKeyDDOCKMALCDVBAK-UHFFFAOYSA-N
MW1225.57 g/mol
LogP24.72
Rot. Bonds8

About 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium

9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium (PubChem CID 159267597) has the molecular formula C93H66N3+ and a molecular weight of 1225.57 g/mol. Its IUPAC name is 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium.

Molecular Properties

Compound Name9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium
PubChem CID159267597
Molecular FormulaC93H66N3+
Molecular Weight1225.57 g/mol
Exact Mass1224.53
IUPAC Name9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium
SMILESC1=[N+](c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)C(c2ccccc2)c2ccccc21.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c4ccc(c1)c2c34
InChIInChI=1S/C49H36N2.C44H30N/c1-49(2,3)37-26-34-21-23-41-43(32-19-17-31(18-20-32)36-11-9-25-50-30-36)29-44(42-24-22-35(27-37)47(34)48(41)42)33-10-8-12-38(28-33)51-45-15-6-4-13-39(45)40-14-5-7-16-46(40)51;1-2-13-32(14-3-1)44-37-17-7-6-16-35(37)29-45(44)36-26-24-31(25-27-36)42-38-18-8-10-20-40(38)43(41-21-11-9-19-39(41)42)34-23-22-30-12-4-5-15-33(30)28-34/h4-30H,1-3H3;1-29,44H/q;+1
InChIKeyDDOCKMALCDVBAK-UHFFFAOYSA-N
XLogP24.72
TPSA20.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.57
LogP ≤ 524.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)pyren-1-yl]phenyl]pyridine;2-[4-[7-tert-butyl-3-[4-(4-pyridin-4-ylphenyl)phenyl]pyren-1-yl]phenyl]pyridine;3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]-9-phenylcarbazole
CID 162019578
6-(4-anthracen-9-ylphenyl)benzimidazolo[1,2-c]quinazoline;2-[4-[7-tert-butyl-3-[4-(4-pyridin-4-ylphenyl)phenyl]pyren-1-yl]phenyl]pyridine;9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 157442291
9-[4-(7-tert-butyl-3-phenanthren-9-ylpyren-1-yl)phenyl]carbazole;9-[4-[7-tert-butyl-3-[2-(4-phenylphenyl)phenyl]pyren-1-yl]phenyl]carbazole;9-[4-(7-tert-butyl-3-pyren-2-ylpyren-1-yl)phenyl]carbazole
CID 159637471
9-[3-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-(2-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)phenyl]carbazole;9-[3-(3-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 161317938
9-[3-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]pyridine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;3-[5-(9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)-2-pyridinyl]quinoline;8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-5-pyridin-4-ylpyridine
CID 160572919
2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline;3-[4-[3,5-bis(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 159291079
9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
CID 59220991
9-[3-(7-tert-butyl-3-quinolin-6-ylpyren-1-yl)phenyl]carbazole;9-[1-methyl-5-(6-phenylpyren-1-yl)pyrrol-2-yl]carbazole;9-[5-(6-phenylpyren-1-yl)thiophen-2-yl]carbazole
CID 160634882
3-[9-(2-naphthalen-2-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(3-naphthalen-2-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 164991388
9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole
CID 58098992
3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-9-phenylcarbazole
CID 176777777
8-[6-(3-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 88886632

Frequently Asked Questions

What is the IUPAC name of 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium?
The IUPAC name of 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium (CID 159267597) is 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium.
What is the SMILES notation for 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium?
The canonical SMILES for 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium is C1=[N+](c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)C(c2ccccc2)c2ccccc21.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c4ccc(c1)c2c34.
What is the InChIKey of 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium?
The InChIKey is DDOCKMALCDVBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2.C44H30N/c1-49(2,3)37-26-34-21-23-41-43(32-19-17-31(18-20-32)36-11-9-25-50-30-36)29-44(42-24-22-35(27-37)47(34)48(41)42)33-10-8-12-38(28-33)51-45-15-6-4-13-39(45)40-14-5-7-16-46(40)51;1-2-13-32(14-3-1)44-37-17-7-6-16-35(37)29-45(44)36-26-24-31(25-27-36)42-38-18-8-10-20-40(38)43(41-21-11-9-19-39(41)42)34-23-22-30-12-4-5-15-33(30)28-34/h4-30H,1-3H3;1-29,44H/q;+1.
What are the key properties of 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium?
9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium has a molecular weight of 1225.57 g/mol, XLogP of 24.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[7-tert-butyl-3-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]carbazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-1H-isoindol-2-ium is sourced from PubChem (CID 159267597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).