25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C66H60O6 — CID 102427600

IUPAC25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)Cc1cccc(c1OCCC)Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C66H60O6/c1-3-33-67-61-49-21-13-22-50(61)42-54-26-16-28-56(64(54)70-36-38-72-66-59-31-11-7-19-47(59)40-48-20-8-12-32-60(48)66)44-52-24-14-23-51(62(52)68-34-4-2)43-55-27-15-25-53(41-49)63(55)69-35-37-71-65-57-29-9-5-17-45(57)39-46-18-6-10-30-58(46)65/h5-32,39-40H,3-4,33-38,41-44H2,1-2H3
InChIKeyXTZPEICQKDRSEY-UHFFFAOYSA-N
MW949.20 g/mol
LogP15.47
Rot. Bonds16

About 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 102427600) has the molecular formula C66H60O6 and a molecular weight of 949.20 g/mol. Its IUPAC name is 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID102427600
Molecular FormulaC66H60O6
Molecular Weight949.20 g/mol
Exact Mass948.44
IUPAC Name25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)Cc1cccc(c1OCCC)Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C66H60O6/c1-3-33-67-61-49-21-13-22-50(61)42-54-26-16-28-56(64(54)70-36-38-72-66-59-31-11-7-19-47(59)40-48-20-8-12-32-60(48)66)44-52-24-14-23-51(62(52)68-34-4-2)43-55-27-15-25-53(41-49)63(55)69-35-37-71-65-57-29-9-5-17-45(57)39-46-18-6-10-30-58(46)65/h5-32,39-40H,3-4,33-38,41-44H2,1-2H3
InChIKeyXTZPEICQKDRSEY-UHFFFAOYSA-N
XLogP15.47
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.20
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Related Compounds

5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 101365936
(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
CID 101010259
5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 50923338
diphenyl-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)phosphane
CID 15523207
5-[(Z)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101411586
9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10153763
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
CID 132525726
25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 10484972
5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 10963953
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-amine
CID 164667012
4-bromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102600959
[17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol
CID 101368812

Frequently Asked Questions

What is the IUPAC name of 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 102427600) is 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CCCOc1c2cccc1Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)Cc1cccc(c1OCCC)Cc1cccc(c1OCCOc1c3ccccc3cc3ccccc13)C2.
What is the InChIKey of 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is XTZPEICQKDRSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60O6/c1-3-33-67-61-49-21-13-22-50(61)42-54-26-16-28-56(64(54)70-36-38-72-66-59-31-11-7-19-47(59)40-48-20-8-12-32-60(48)66)44-52-24-14-23-51(62(52)68-34-4-2)43-55-27-15-25-53(41-49)63(55)69-35-37-71-65-57-29-9-5-17-45(57)39-46-18-6-10-30-58(46)65/h5-32,39-40H,3-4,33-38,41-44H2,1-2H3.
What are the key properties of 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 949.20 g/mol, XLogP of 15.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 102427600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).