12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C42H26 — CID 166544888

IUPAC12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3cc4ccccc4cc3c2-c2cccc3c4ccccc4c4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C42H26/c1-2-11-27(12-3-1)33-23-22-31-25-29-14-4-5-15-30(29)26-39(31)40(33)38-20-10-19-36-34-17-8-9-18-35(34)37-24-21-28-13-6-7-16-32(28)41(37)42(36)38/h1-26H
InChIKeyQGQZRICEWZSDRJ-UHFFFAOYSA-N
MW530.67 g/mol
LogP11.94
Rot. Bonds2

About 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 166544888) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

Compound Name12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
PubChem CID166544888
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3cc4ccccc4cc3c2-c2cccc3c4ccccc4c4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C42H26/c1-2-11-27(12-3-1)33-23-22-31-25-29-14-4-5-15-30(29)26-39(31)40(33)38-20-10-19-36-34-17-8-9-18-35(34)37-24-21-28-13-6-7-16-32(28)41(37)42(36)38/h1-26H
InChIKeyQGQZRICEWZSDRJ-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 511.94
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-phenylanthracen-1-yl)triphenylene
CID 166545008
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
1-(2-phenylanthracen-1-yl)naphtho[1,2-g][1]benzothiole
CID 166544905
1,2-diphenylpentacene
CID 22247158
9-naphthalen-1-yl-24-(2-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642443
1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
CID 162099603
9,24-diphenylheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642846
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium
CID 102332383
3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
CID 59642854
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021

Frequently Asked Questions

What is the IUPAC name of 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The IUPAC name of 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 166544888) is 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.
What is the SMILES notation for 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The canonical SMILES for 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is c1ccc(-c2ccc3cc4ccccc4cc3c2-c2cccc3c4ccccc4c4ccc5ccccc5c4c23)cc1.
What is the InChIKey of 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The InChIKey is QGQZRICEWZSDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-2-11-27(12-3-1)33-23-22-31-25-29-14-4-5-15-30(29)26-39(31)40(33)38-20-10-19-36-34-17-8-9-18-35(34)37-24-21-28-13-6-7-16-32(28)41(37)42(36)38/h1-26H.
What are the key properties of 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 530.67 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 166544888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).