4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

C52H36 — CID 141100835

IUPAC4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESc1cc2ccc3cccc4c(-c5ccc6c(c5)C57CCCC5(CCC7)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)cc(c1)c2c34
InChIInChI=1S/C52H36/c1-7-31-15-17-33-9-3-13-41-43(27-37(11-1)47(31)49(33)41)35-19-21-39-40-22-20-36(30-46(40)52-25-5-23-51(52,24-6-26-52)45(39)29-35)44-28-38-12-2-8-32-16-18-34-10-4-14-42(44)50(34)48(32)38/h1-4,7-22,27-30H,5-6,23-26H2
InChIKeyDPFVHJJWNVPJQA-UHFFFAOYSA-N
MW660.86 g/mol
LogP14.34
Rot. Bonds2

About 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (PubChem CID 141100835) has the molecular formula C52H36 and a molecular weight of 660.86 g/mol. Its IUPAC name is 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.

Molecular Properties

Compound Name4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
PubChem CID141100835
Molecular FormulaC52H36
Molecular Weight660.86 g/mol
Exact Mass660.28
IUPAC Name4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESc1cc2ccc3cccc4c(-c5ccc6c(c5)C57CCCC5(CCC7)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)cc(c1)c2c34
InChIInChI=1S/C52H36/c1-7-31-15-17-33-9-3-13-41-43(27-37(11-1)47(31)49(33)41)35-19-21-39-40-22-20-36(30-46(40)52-25-5-23-51(52,24-6-26-52)45(39)29-35)44-28-38-12-2-8-32-16-18-34-10-4-14-42(44)50(34)48(32)38/h1-4,7-22,27-30H,5-6,23-26H2
InChIKeyDPFVHJJWNVPJQA-UHFFFAOYSA-N
XLogP14.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
4-[9,9-bis(4-methylphenyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 58795266
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 166060127
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
2-(3-pyren-4-ylphenyl)pyrene
CID 168812649
1-pyren-4-ylpyrene
CID 71343129
2',7'-bis(5-pyren-1-ylnaphthalen-1-yl)spiro[cyclohexane-1,9'-fluorene];2',7'-bis(6-pyren-1-ylnaphthalen-2-yl)spiro[cyclohexane-1,9'-fluorene];1-[5-[9,9-dimethyl-7-(5-pyren-1-ylnaphthalen-1-yl)fluoren-2-yl]naphthalen-1-yl]pyrene;1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene;1-[9,9-dimethyl-7-(6-pyren-1-ylpyren-1-yl)fluoren-2-yl]-6-pyren-1-ylpyrene
CID 159982983
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]
CID 59217230

Frequently Asked Questions

What is the IUPAC name of 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The IUPAC name of 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (CID 141100835) is 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.
What is the SMILES notation for 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The canonical SMILES for 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is c1cc2ccc3cccc4c(-c5ccc6c(c5)C57CCCC5(CCC7)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)cc(c1)c2c34.
What is the InChIKey of 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The InChIKey is DPFVHJJWNVPJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36/c1-7-31-15-17-33-9-3-13-41-43(27-37(11-1)47(31)49(33)41)35-19-21-39-40-22-20-36(30-46(40)52-25-5-23-51(52,24-6-26-52)45(39)29-35)44-28-38-12-2-8-32-16-18-34-10-4-14-42(44)50(34)48(32)38/h1-4,7-22,27-30H,5-6,23-26H2.
What are the key properties of 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene has a molecular weight of 660.86 g/mol, XLogP of 14.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is sourced from PubChem (CID 141100835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).