3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene

C46H36 — CID 123503516

IUPAC3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
SMILESCC(C)c1ccc2ccc3c(C(C)C)cc(-c4ccc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4)c4ccc1c2c43
InChIInChI=1S/C46H36/c1-27(2)35-19-17-30-18-20-40-42(28(3)4)26-44(41-22-21-39(35)45(30)46(40)41)33-16-14-29-13-15-32(23-34(29)24-33)43-25-31-9-5-6-10-36(31)37-11-7-8-12-38(37)43/h5-28H,1-4H3
InChIKeyVUDBYDSWLCMXGA-UHFFFAOYSA-N
MW588.79 g/mol
LogP13.62
Rot. Bonds4

About 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene

3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene (PubChem CID 123503516) has the molecular formula C46H36 and a molecular weight of 588.79 g/mol. Its IUPAC name is 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene.

Molecular Properties

Compound Name3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
PubChem CID123503516
Molecular FormulaC46H36
Molecular Weight588.79 g/mol
Exact Mass588.28
IUPAC Name3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
SMILESCC(C)c1ccc2ccc3c(C(C)C)cc(-c4ccc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4)c4ccc1c2c43
InChIInChI=1S/C46H36/c1-27(2)35-19-17-30-18-20-40-42(28(3)4)26-44(41-22-21-39(35)45(30)46(40)41)33-16-14-29-13-15-32(23-34(29)24-33)43-25-31-9-5-6-10-36(31)37-11-7-8-12-38(37)43/h5-28H,1-4H3
InChIKeyVUDBYDSWLCMXGA-UHFFFAOYSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 513.62
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-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
9-naphthalen-2-yl-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene;9-naphthalen-2-yl-10-(7-phenanthren-9-ylnaphthalen-2-yl)anthracene
CID 159812962
3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569881
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
1,6-dinaphthalen-1-yl-3-naphthalen-2-ylpyrene;1,6-dinaphthalen-1-yl-3-phenanthren-9-ylpyrene;1,6-dinaphthalen-1-yl-3-(2-phenylphenyl)pyrene;3-(3-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene;3-(4-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene
CID 161048400
2-[7-(2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaenyl)naphthalen-2-yl]hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 59805094
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725

Frequently Asked Questions

What is the IUPAC name of 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene?
The IUPAC name of 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene (CID 123503516) is 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene.
What is the SMILES notation for 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene?
The canonical SMILES for 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene is CC(C)c1ccc2ccc3c(C(C)C)cc(-c4ccc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4)c4ccc1c2c43.
What is the InChIKey of 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene?
The InChIKey is VUDBYDSWLCMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36/c1-27(2)35-19-17-30-18-20-40-42(28(3)4)26-44(41-22-21-39(35)45(30)46(40)41)33-16-14-29-13-15-32(23-34(29)24-33)43-25-31-9-5-6-10-36(31)37-11-7-8-12-38(37)43/h5-28H,1-4H3.
What are the key properties of 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene?
3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene has a molecular weight of 588.79 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene is sourced from PubChem (CID 123503516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).