10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol

C46H28O7 — CID 158300608

IUPAC10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol
SMILESOc1cc(O)c2c(-c3ccccc3)c3c(O)cc(O)c(O)c3c(-c3cc4oc5cc(-c6ccccc6)c6ccccc6c5c4c4ccccc34)c2c1O
InChIInChI=1S/C46H28O7/c47-31-21-33(49)45(51)43-40(44-42(32(48)22-34(50)46(44)52)37(41(31)43)24-13-5-2-6-14-24)30-20-36-39(28-18-10-8-16-26(28)30)38-27-17-9-7-15-25(27)29(19-35(38)53-36)23-11-3-1-4-12-23/h1-22,47-52H
InChIKeyGGMNXMSHMZDZFA-UHFFFAOYSA-N
MW692.72 g/mol
LogP11.43
Rot. Bonds3

About 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol

10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol (PubChem CID 158300608) has the molecular formula C46H28O7 and a molecular weight of 692.72 g/mol. Its IUPAC name is 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol.

Molecular Properties

Compound Name10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol
PubChem CID158300608
Molecular FormulaC46H28O7
Molecular Weight692.72 g/mol
Exact Mass692.18
IUPAC Name10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol
SMILESOc1cc(O)c2c(-c3ccccc3)c3c(O)cc(O)c(O)c3c(-c3cc4oc5cc(-c6ccccc6)c6ccccc6c5c4c4ccccc34)c2c1O
InChIInChI=1S/C46H28O7/c47-31-21-33(49)45(51)43-40(44-42(32(48)22-34(50)46(44)52)37(41(31)43)24-13-5-2-6-14-24)30-20-36-39(28-18-10-8-16-26(28)30)38-27-17-9-7-15-25(27)29(19-35(38)53-36)23-11-3-1-4-12-23/h1-22,47-52H
InChIKeyGGMNXMSHMZDZFA-UHFFFAOYSA-N
XLogP11.43
TPSA134.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 511.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol?
The IUPAC name of 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol (CID 158300608) is 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol.
What is the SMILES notation for 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol?
The canonical SMILES for 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol is Oc1cc(O)c2c(-c3ccccc3)c3c(O)cc(O)c(O)c3c(-c3cc4oc5cc(-c6ccccc6)c6ccccc6c5c4c4ccccc34)c2c1O.
What is the InChIKey of 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol?
The InChIKey is GGMNXMSHMZDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O7/c47-31-21-33(49)45(51)43-40(44-42(32(48)22-34(50)46(44)52)37(41(31)43)24-13-5-2-6-14-24)30-20-36-39(28-18-10-8-16-26(28)30)38-27-17-9-7-15-25(27)29(19-35(38)53-36)23-11-3-1-4-12-23/h1-22,47-52H.
What are the key properties of 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol?
10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol has a molecular weight of 692.72 g/mol, XLogP of 11.43, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-9-(15-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anthracene-1,2,4,5,7,8-hexol is sourced from PubChem (CID 158300608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).