anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene

C84H58 — CID 174820118

IUPACanthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C26H18.C18H12.C16H10.C14H10.C10H8/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1/h1-18H;1-12H;1-10H;1-10H;1-8H
InChIKeyRRUBVWMZFJVDOO-UHFFFAOYSA-N
MW1067.39 g/mol
LogP23.89
Rot. Bonds2

About anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene

anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene (PubChem CID 174820118) has the molecular formula C84H58 and a molecular weight of 1067.39 g/mol. Its IUPAC name is anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene.

Molecular Properties

Compound Nameanthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
PubChem CID174820118
Molecular FormulaC84H58
Molecular Weight1067.39 g/mol
Exact Mass1066.45
IUPAC Nameanthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C26H18.C18H12.C16H10.C14H10.C10H8/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1/h1-18H;1-12H;1-10H;1-10H;1-8H
InChIKeyRRUBVWMZFJVDOO-UHFFFAOYSA-N
XLogP23.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.39
LogP ≤ 523.89
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

chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
CID 174892643
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
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
6-(10-phenylanthracen-9-yl)chrysene
CID 123188642
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
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
phenanthrene;pyrene;triphenylene
CID 162115949
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
9-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene
CID 59557532

Frequently Asked Questions

What is the IUPAC name of anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene?
The IUPAC name of anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene (CID 174820118) is anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene.
What is the SMILES notation for anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene?
The canonical SMILES for anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene is c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene?
The InChIKey is RRUBVWMZFJVDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18.C18H12.C16H10.C14H10.C10H8/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1/h1-18H;1-12H;1-10H;1-10H;1-8H.
What are the key properties of anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene?
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene has a molecular weight of 1067.39 g/mol, XLogP of 23.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene is sourced from PubChem (CID 174820118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).