5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole

C56H32N2 — CID 170680288

IUPAC5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole
SMILESC#CCn1c2ccccc2c2c(-c3ccc4ccc5cccc6ccc3c4c56)c3c(c(-c4ccc5ccc6cccc7ccc4c5c67)c21)c1ccccc1n3CC#C
InChIInChI=1S/C56H32N2/c1-3-31-57-45-17-7-5-15-43(45)53-52(42-30-26-38-22-20-34-12-10-14-36-24-28-40(42)50(38)48(34)36)56-54(44-16-6-8-18-46(44)58(56)32-4-2)51(55(53)57)41-29-25-37-21-19-33-11-9-13-35-23-27-39(41)49(37)47(33)35/h1-2,5-30H,31-32H2
InChIKeyGAFCPQVOSKVJAT-UHFFFAOYSA-N
MW732.89 g/mol
LogP14.30
Rot. Bonds4

About 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole

5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole (PubChem CID 170680288) has the molecular formula C56H32N2 and a molecular weight of 732.89 g/mol. Its IUPAC name is 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole
PubChem CID170680288
Molecular FormulaC56H32N2
Molecular Weight732.89 g/mol
Exact Mass732.26
IUPAC Name5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole
SMILESC#CCn1c2ccccc2c2c(-c3ccc4ccc5cccc6ccc3c4c56)c3c(c(-c4ccc5ccc6cccc7ccc4c5c67)c21)c1ccccc1n3CC#C
InChIInChI=1S/C56H32N2/c1-3-31-57-45-17-7-5-15-43(45)53-52(42-30-26-38-22-20-34-12-10-14-36-24-28-40(42)50(38)48(34)36)56-54(44-16-6-8-18-46(44)58(56)32-4-2)51(55(53)57)41-29-25-37-21-19-33-11-9-13-35-23-27-39(41)49(37)47(33)35/h1-2,5-30H,31-32H2
InChIKeyGAFCPQVOSKVJAT-UHFFFAOYSA-N
XLogP14.30
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
5,11-dimethyl-6,12-dinaphthalen-1-ylindolo[3,2-b]carbazole
CID 163788031
1,8-di(pyren-1-yl)pyrene
CID 58915622
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
9-ethyl-4-[8-(9-ethylcarbazol-4-yl)-10-pyren-4-ylanthracen-1-yl]carbazole
CID 155334836
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
1-pyren-4-ylpyrene
CID 71343129
11-methyl-8-pyren-1-ylbenzo[a]carbazole
CID 58410605
9-naphthalen-1-yl-10-(4-phenanthren-4-ylnaphthalen-1-yl)anthracene
CID 58194513
CID 174032889
CID 174032889

Frequently Asked Questions

What is the IUPAC name of 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole?
The IUPAC name of 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole (CID 170680288) is 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole?
The canonical SMILES for 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole is C#CCn1c2ccccc2c2c(-c3ccc4ccc5cccc6ccc3c4c56)c3c(c(-c4ccc5ccc6cccc7ccc4c5c67)c21)c1ccccc1n3CC#C.
What is the InChIKey of 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole?
The InChIKey is GAFCPQVOSKVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2/c1-3-31-57-45-17-7-5-15-43(45)53-52(42-30-26-38-22-20-34-12-10-14-36-24-28-40(42)50(38)48(34)36)56-54(44-16-6-8-18-46(44)58(56)32-4-2)51(55(53)57)41-29-25-37-21-19-33-11-9-13-35-23-27-39(41)49(37)47(33)35/h1-2,5-30H,31-32H2.
What are the key properties of 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole?
5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole has a molecular weight of 732.89 g/mol, XLogP of 14.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole is sourced from PubChem (CID 170680288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).