7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene

C48H28 — CID 59575215

IUPAC7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
SMILESc1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc5ccc6cccc7ccc4c5c67)c4c3ccc3ccccc34)ccc12
InChIInChI=1S/C48H28/c1-3-12-36-29(8-1)16-19-34-28-35(23-24-37(34)36)45-39-14-5-6-15-40(39)48(47-38-13-4-2-9-30(38)20-27-43(45)47)42-26-22-33-18-17-31-10-7-11-32-21-25-41(42)46(33)44(31)32/h1-28H
InChIKeyZLNOPHDNWWRJDC-UHFFFAOYSA-N
MW604.75 g/mol
LogP13.68
Rot. Bonds2

About 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene

7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene (PubChem CID 59575215) has the molecular formula C48H28 and a molecular weight of 604.75 g/mol. Its IUPAC name is 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene.

Molecular Properties

Compound Name7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
PubChem CID59575215
Molecular FormulaC48H28
Molecular Weight604.75 g/mol
Exact Mass604.22
IUPAC Name7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
SMILESc1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc5ccc6cccc7ccc4c5c67)c4c3ccc3ccccc34)ccc12
InChIInChI=1S/C48H28/c1-3-12-36-29(8-1)16-19-34-28-35(23-24-37(34)36)45-39-14-5-6-15-40(39)48(47-38-13-4-2-9-30(38)20-27-43(45)47)42-26-22-33-18-17-31-10-7-11-32-21-25-41(42)46(33)44(31)32/h1-28H
InChIKeyZLNOPHDNWWRJDC-UHFFFAOYSA-N
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 513.68
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

1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
CID 58322883
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
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
4-naphthalen-1-yl-1,7-bis(10-phenylanthracen-9-yl)phenanthrene
CID 142721790
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
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
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
9-naphthalen-1-yl-10-(3-phenanthren-2-ylphenyl)anthracene
CID 58194236
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
5,12-di(fluoranthen-3-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(phenanthren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(phenanthren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(pyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 159229178
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798

Frequently Asked Questions

What is the IUPAC name of 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene?
The IUPAC name of 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene (CID 59575215) is 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene.
What is the SMILES notation for 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene?
The canonical SMILES for 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene is c1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc5ccc6cccc7ccc4c5c67)c4c3ccc3ccccc34)ccc12.
What is the InChIKey of 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene?
The InChIKey is ZLNOPHDNWWRJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28/c1-3-12-36-29(8-1)16-19-34-28-35(23-24-37(34)36)45-39-14-5-6-15-40(39)48(47-38-13-4-2-9-30(38)20-27-43(45)47)42-26-22-33-18-17-31-10-7-11-32-21-25-41(42)46(33)44(31)32/h1-28H.
What are the key properties of 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene?
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene has a molecular weight of 604.75 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene is sourced from PubChem (CID 59575215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).