6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

C40H40O3 — CID 156674973

IUPAC6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESCCCCCCc1ccc(-c2cc3cc4c(cc3o2)oc2cc3oc(-c5ccc(CCCCCC)cc5)cc3cc24)cc1
InChIInChI=1S/C40H40O3/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-23-31-21-33-34-22-32-24-36(30-19-15-28(16-20-30)12-10-8-6-4-2)42-38(32)26-40(34)43-39(33)25-37(31)41-35/h13-26H,3-12H2,1-2H3
InChIKeyDWONLCAMFTWGKI-UHFFFAOYSA-N
MW568.76 g/mol
LogP12.66
Rot. Bonds12

About 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (PubChem CID 156674973) has the molecular formula C40H40O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

Molecular Properties

Compound Name6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
PubChem CID156674973
Molecular FormulaC40H40O3
Molecular Weight568.76 g/mol
Exact Mass568.30
IUPAC Name6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESCCCCCCc1ccc(-c2cc3cc4c(cc3o2)oc2cc3oc(-c5ccc(CCCCCC)cc5)cc3cc24)cc1
InChIInChI=1S/C40H40O3/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-23-31-21-33-34-22-32-24-36(30-19-15-28(16-20-30)12-10-8-6-4-2)42-38(32)26-40(34)43-39(33)25-37(31)41-35/h13-26H,3-12H2,1-2H3
InChIKeyDWONLCAMFTWGKI-UHFFFAOYSA-N
XLogP12.66
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843
7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834
6,17-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285670
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
7,16-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285675
7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
2-(4-butylphenyl)chromen-4-one
CID 154714273
7,16-bis(3-decylphenyl)-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651575
6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
CID 154601606

Frequently Asked Questions

What is the IUPAC name of 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The IUPAC name of 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (CID 156674973) is 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.
What is the SMILES notation for 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The canonical SMILES for 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is CCCCCCc1ccc(-c2cc3cc4c(cc3o2)oc2cc3oc(-c5ccc(CCCCCC)cc5)cc3cc24)cc1.
What is the InChIKey of 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The InChIKey is DWONLCAMFTWGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O3/c1-3-5-7-9-11-27-13-17-29(18-14-27)35-23-31-21-33-34-22-32-24-36(30-19-15-28(16-20-30)12-10-8-6-4-2)42-38(32)26-40(34)43-39(33)25-37(31)41-35/h13-26H,3-12H2,1-2H3.
What are the key properties of 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene has a molecular weight of 568.76 g/mol, XLogP of 12.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is sourced from PubChem (CID 156674973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).