13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide

C42H29O6P — CID 101461300

IUPAC13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
SMILESCOc1ccc2ccccc2c1-c1c2c(cc3ccccc13)-c1cc3ccccc3c(-c3c(OC)ccc4ccccc34)c1OP(=O)(O)O2
InChIInChI=1S/C42H29O6P/c1-45-35-21-19-25-11-3-7-15-29(25)37(35)39-31-17-9-5-13-27(31)23-33-34-24-28-14-6-10-18-32(28)40(42(34)48-49(43,44)47-41(33)39)38-30-16-8-4-12-26(30)20-22-36(38)46-2/h3-24H,1-2H3,(H,43,44)
InChIKeyXLBYHBSDCGQBBL-UHFFFAOYSA-N
MW660.66 g/mol
LogP11.19
Rot. Bonds4

About 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide

13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide (PubChem CID 101461300) has the molecular formula C42H29O6P and a molecular weight of 660.66 g/mol. Its IUPAC name is 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide.

Molecular Properties

Compound Name13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
PubChem CID101461300
Molecular FormulaC42H29O6P
Molecular Weight660.66 g/mol
Exact Mass660.17
IUPAC Name13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
SMILESCOc1ccc2ccccc2c1-c1c2c(cc3ccccc13)-c1cc3ccccc3c(-c3c(OC)ccc4ccccc34)c1OP(=O)(O)O2
InChIInChI=1S/C42H29O6P/c1-45-35-21-19-25-11-3-7-15-29(25)37(35)39-31-17-9-5-13-27(31)23-33-34-24-28-14-6-10-18-32(28)40(42(34)48-49(43,44)47-41(33)39)38-30-16-8-4-12-26(30)20-22-36(38)46-2/h3-24H,1-2H3,(H,43,44)
InChIKeyXLBYHBSDCGQBBL-UHFFFAOYSA-N
XLogP11.19
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide with MolForge

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Related Compounds

13-hydroxy-10,16-bis(2-methoxyphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102147274
10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 155009246
13-hydroxy-10,16-bis(4-methylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110717
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 135081905
10,16-di(anthracen-9-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;pyridine
CID 11851157
17-hydroxy-3,31-diphenyl-16,18-dioxa-17λ5-phosphaheptacyclo[17.12.0.02,15.05,14.08,13.020,29.021,26]hentriaconta-1(31),2,4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene 17-oxide;13-hydroxy-3,23-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 162169936
[13-hydroxy-16-[hydroxy(diphenyl)methyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol
CID 135019951
10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 50901900
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110740
10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110728

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide?
The IUPAC name of 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide (CID 101461300) is 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide.
What is the SMILES notation for 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide?
The canonical SMILES for 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide is COc1ccc2ccccc2c1-c1c2c(cc3ccccc13)-c1cc3ccccc3c(-c3c(OC)ccc4ccccc34)c1OP(=O)(O)O2.
What is the InChIKey of 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide?
The InChIKey is XLBYHBSDCGQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29O6P/c1-45-35-21-19-25-11-3-7-15-29(25)37(35)39-31-17-9-5-13-27(31)23-33-34-24-28-14-6-10-18-32(28)40(42(34)48-49(43,44)47-41(33)39)38-30-16-8-4-12-26(30)20-22-36(38)46-2/h3-24H,1-2H3,(H,43,44).
What are the key properties of 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide?
13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide has a molecular weight of 660.66 g/mol, XLogP of 11.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide is sourced from PubChem (CID 101461300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).