9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium

C48H28O2+2 — CID 102332383

IUPAC9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium
SMILESc1ccc2cc3c(cc2c1)c1cccc(-c2c4ccccc4[o+]c4ccccc24)c1c1c(-c2c4ccccc4[o+]c4ccccc24)cccc31
InChIInChI=1S/C48H28O2/c1-2-14-30-28-40-32-20-12-22-38(46-35-17-5-9-25-43(35)50-44-26-10-6-18-36(44)46)48(32)47-31(39(40)27-29(30)13-1)19-11-21-37(47)45-33-15-3-7-23-41(33)49-42-24-8-4-16-34(42)45/h1-28H/q+2
InChIKeyOXULSKNVLVBCNU-UHFFFAOYSA-N
MW636.75 g/mol
LogP13.99
Rot. Bonds2

About 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium

9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium (PubChem CID 102332383) has the molecular formula C48H28O2+2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium.

Molecular Properties

Compound Name9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium
PubChem CID102332383
Molecular FormulaC48H28O2+2
Molecular Weight636.75 g/mol
Exact Mass636.21
IUPAC Name9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium
SMILESc1ccc2cc3c(cc2c1)c1cccc(-c2c4ccccc4[o+]c4ccccc24)c1c1c(-c2c4ccccc4[o+]c4ccccc24)cccc31
InChIInChI=1S/C48H28O2/c1-2-14-30-28-40-32-20-12-22-38(46-35-17-5-9-25-43(35)50-44-26-10-6-18-36(44)46)48(32)47-31(39(40)27-29(30)13-1)19-11-21-37(47)45-33-15-3-7-23-41(33)49-42-24-8-4-16-34(42)45/h1-28H/q+2
InChIKeyOXULSKNVLVBCNU-UHFFFAOYSA-N
XLogP13.99
TPSA22.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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
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
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
3,14-di(phenanthren-9-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 58479839
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
9,10-di(anthracen-1-yl)anthracene
CID 58645093
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
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
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594

Frequently Asked Questions

What is the IUPAC name of 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium?
The IUPAC name of 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium (CID 102332383) is 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium.
What is the SMILES notation for 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium?
The canonical SMILES for 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium is c1ccc2cc3c(cc2c1)c1cccc(-c2c4ccccc4[o+]c4ccccc24)c1c1c(-c2c4ccccc4[o+]c4ccccc24)cccc31.
What is the InChIKey of 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium?
The InChIKey is OXULSKNVLVBCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O2/c1-2-14-30-28-40-32-20-12-22-38(46-35-17-5-9-25-43(35)50-44-26-10-6-18-36(44)46)48(32)47-31(39(40)27-29(30)13-1)19-11-21-37(47)45-33-15-3-7-23-41(33)49-42-24-8-4-16-34(42)45/h1-28H/q+2.
What are the key properties of 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium?
9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium has a molecular weight of 636.75 g/mol, XLogP of 13.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-xanthen-10-ium-9-ylbenzo[h]triphenylen-4-yl)xanthen-10-ium is sourced from PubChem (CID 102332383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).