1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene

C54H32 — CID 58322883

IUPAC1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
SMILESc1ccc2c(-c3ccc4c(-c5cc6ccccc6c6ccccc56)c5ccccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c4c3)cccc2c1
InChIInChI=1S/C54H32/c1-3-16-39-33(11-1)13-10-22-40(39)38-27-30-48-50(32-38)53(47-29-26-36-24-23-34-14-9-15-35-25-28-46(47)52(36)51(34)35)44-20-7-8-21-45(44)54(48)49-31-37-12-2-4-17-41(37)42-18-5-6-19-43(42)49/h1-32H
InChIKeyONVYEKNNZYDOSS-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.35
Rot. Bonds3

About 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene

1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene (PubChem CID 58322883) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene.

Molecular Properties

Compound Name1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
PubChem CID58322883
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
SMILESc1ccc2c(-c3ccc4c(-c5cc6ccccc6c6ccccc56)c5ccccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c4c3)cccc2c1
InChIInChI=1S/C54H32/c1-3-16-39-33(11-1)13-10-22-40(39)38-27-30-48-50(32-38)53(47-29-26-36-24-23-34-14-9-15-35-25-28-46(47)52(36)51(34)35)44-20-7-8-21-45(44)54(48)49-31-37-12-2-4-17-41(37)42-18-5-6-19-43(42)49/h1-32H
InChIKeyONVYEKNNZYDOSS-UHFFFAOYSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-dinaphthalen-1-yl-2-phenanthren-9-ylanthracene;9,10-dinaphthalen-2-yl-2-phenanthren-9-ylanthracene;2-phenanthren-9-yl-9,10-diphenylanthracene;1-(2-phenanthren-9-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 160675826
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158
2,6-dinaphthalen-1-yl-9-naphthalen-2-yl-10-phenanthren-9-ylanthracene
CID 143986124
2,10-dinaphthalen-1-yl-9-(2-phenanthren-9-ylphenyl)anthracene
CID 58322783
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58322909
9,10-dinaphthalen-1-ylanthracene;4-(10-naphthalen-1-ylanthracen-9-yl)pyrene;4-(10-naphthalen-2-ylanthracen-9-yl)pyrene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-1-yl-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;4-(10-phenylanthracen-9-yl)pyrene
CID 157157236
3-(2-naphthalen-1-yl-10-naphthalen-2-ylanthracen-9-yl)fluoranthene
CID 58323557
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
2,9-dinaphthalen-2-yl-10-phenanthren-9-ylanthracene;9-naphthalen-1-yl-2,10-dinaphthalen-2-ylanthracene;10-naphthalen-1-yl-2,9-dinaphthalen-2-ylanthracene;10-naphthalen-1-yl-2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene;10-naphthalen-1-yl-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;2,9,10-trinaphthalen-2-ylanthracene
CID 158406092

Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene?
The IUPAC name of 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene (CID 58322883) is 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene.
What is the SMILES notation for 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene?
The canonical SMILES for 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene is c1ccc2c(-c3ccc4c(-c5cc6ccccc6c6ccccc56)c5ccccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c4c3)cccc2c1.
What is the InChIKey of 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene?
The InChIKey is ONVYEKNNZYDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-3-16-39-33(11-1)13-10-22-40(39)38-27-30-48-50(32-38)53(47-29-26-36-24-23-34-14-9-15-35-25-28-46(47)52(36)51(34)35)44-20-7-8-21-45(44)54(48)49-31-37-12-2-4-17-41(37)42-18-5-6-19-43(42)49/h1-32H.
What are the key properties of 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene?
1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene has a molecular weight of 680.85 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene is sourced from PubChem (CID 58322883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).