spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]

C33H20O — CID 171743028

IUPACspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C33H20O/c1-3-13-23-21(11-1)22-12-2-4-14-24(22)32-31(23)25-15-5-6-16-26(25)33(32)27-17-7-9-19-29(27)34-30-20-10-8-18-28(30)33/h1-20H
InChIKeyUSCFNJZREUSISY-UHFFFAOYSA-N
MW432.52 g/mol
LogP8.46
Rot. Bonds

About spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]

spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] (PubChem CID 171743028) has the molecular formula C33H20O and a molecular weight of 432.52 g/mol. Its IUPAC name is spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene].

Molecular Properties

Compound Namespiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
PubChem CID171743028
Molecular FormulaC33H20O
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Namespiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C33H20O/c1-3-13-23-21(11-1)22-12-2-4-14-24(22)32-31(23)25-15-5-6-16-26(25)33(32)27-17-7-9-19-29(27)34-30-20-10-8-18-28(30)33/h1-20H
InChIKeyUSCFNJZREUSISY-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] with MolForge

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Related Compounds

2'-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037300
18-(10-phenylanthracen-9-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,9'-xanthene]
CID 118521003
5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
CID 139396301
spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644
CID 158107277
CID 158107277
N-phenyl-N-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130462661
spiro[hexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene-18,9'-xanthene]
CID 171742859
1'-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018138
boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012
1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333834
4-bromo-3'-chlorospiro[benzo[c]fluorene-7,9'-xanthene]
CID 163284705
2-(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-1'-amine
CID 146215869

Frequently Asked Questions

What is the IUPAC name of spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]?
The IUPAC name of spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] (CID 171743028) is spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene].
What is the SMILES notation for spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]?
The canonical SMILES for spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]?
The InChIKey is USCFNJZREUSISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O/c1-3-13-23-21(11-1)22-12-2-4-14-24(22)32-31(23)25-15-5-6-16-26(25)33(32)27-17-7-9-19-29(27)34-30-20-10-8-18-28(30)33/h1-20H.
What are the key properties of spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene]?
spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] has a molecular weight of 432.52 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,9'-xanthene] is sourced from PubChem (CID 171743028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).