7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C40H34O2 — CID 90444772

IUPAC7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCC(C)Cc1ccc(-c2ccc3oc4ccc5c(-c6ccc(CC(C)C)cc6)ccc6oc7ccc2c3c7-c4c65)cc1
InChIInChI=1S/C40H34O2/c1-23(2)21-25-5-9-27(10-6-25)29-13-17-33-37-31(29)15-19-35-39(37)40-36(41-33)20-16-32-30(14-18-34(42-35)38(32)40)28-11-7-26(8-12-28)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3
InChIKeyQZMHWEYILMTCKW-UHFFFAOYSA-N
MW546.71 g/mol
LogP11.76
Rot. Bonds6

About 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 90444772) has the molecular formula C40H34O2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID90444772
Molecular FormulaC40H34O2
Molecular Weight546.71 g/mol
Exact Mass546.26
IUPAC Name7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCC(C)Cc1ccc(-c2ccc3oc4ccc5c(-c6ccc(CC(C)C)cc6)ccc6oc7ccc2c3c7-c4c65)cc1
InChIInChI=1S/C40H34O2/c1-23(2)21-25-5-9-27(10-6-25)29-13-17-33-37-31(29)15-19-35-39(37)40-36(41-33)20-16-32-30(14-18-34(42-35)38(32)40)28-11-7-26(8-12-28)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3
InChIKeyQZMHWEYILMTCKW-UHFFFAOYSA-N
XLogP11.76
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 90444772) is 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is CC(C)Cc1ccc(-c2ccc3oc4ccc5c(-c6ccc(CC(C)C)cc6)ccc6oc7ccc2c3c7-c4c65)cc1.
What is the InChIKey of 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is QZMHWEYILMTCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2/c1-23(2)21-25-5-9-27(10-6-25)29-13-17-33-37-31(29)15-19-35-39(37)40-36(41-33)20-16-32-30(14-18-34(42-35)38(32)40)28-11-7-26(8-12-28)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3.
What are the key properties of 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 546.71 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[4-(2-methylpropyl)phenyl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 90444772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).