12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C76H68N2O2 — CID 20710147

IUPAC12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3ccc(C)cc3OCCCCCC)c(OCCCCCC)c2)cc1-n1c2cc3ccccc3cc2c2c3ccccc3ccc21
InChIInChI=1S/C76H68N2O2/c1-5-8-10-20-43-79-72-45-51(4)31-38-63(72)64-39-33-52(46-73(64)80-44-21-11-9-6-2)32-34-59-50-69(78-66-40-35-53-23-14-17-28-60(53)74(66)65-47-56-26-12-13-27-57(56)48-71(65)78)58(22-7-3)49-70(59)77-67-41-36-54-24-15-18-29-61(54)75(67)76-62-30-19-16-25-55(62)37-42-68(76)77/h7,12-19,22-42,45-50H,5-6,8-11,20-21,43-44H2,1-4H3/b22-7+,34-32+
InChIKeyHCKXBXJTYHMOQN-DGVYXYDHSA-N
MW1041.39 g/mol
LogP21.59
Rot. Bonds18

About 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 20710147) has the molecular formula C76H68N2O2 and a molecular weight of 1041.39 g/mol. Its IUPAC name is 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID20710147
Molecular FormulaC76H68N2O2
Molecular Weight1041.39 g/mol
Exact Mass1040.53
IUPAC Name12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3ccc(C)cc3OCCCCCC)c(OCCCCCC)c2)cc1-n1c2cc3ccccc3cc2c2c3ccccc3ccc21
InChIInChI=1S/C76H68N2O2/c1-5-8-10-20-43-79-72-45-51(4)31-38-63(72)64-39-33-52(46-73(64)80-44-21-11-9-6-2)32-34-59-50-69(78-66-40-35-53-23-14-17-28-60(53)74(66)65-47-56-26-12-13-27-57(56)48-71(65)78)58(22-7-3)49-70(59)77-67-41-36-54-24-15-18-29-61(54)75(67)76-62-30-19-16-25-55(62)37-42-68(76)77/h7,12-19,22-42,45-50H,5-6,8-11,20-21,43-44H2,1-4H3/b22-7+,34-32+
InChIKeyHCKXBXJTYHMOQN-DGVYXYDHSA-N
XLogP21.59
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.39
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 20710147) is 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3ccc(C)cc3OCCCCCC)c(OCCCCCC)c2)cc1-n1c2cc3ccccc3cc2c2c3ccccc3ccc21.
What is the InChIKey of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is HCKXBXJTYHMOQN-DGVYXYDHSA-N. The full InChI is InChI=1S/C76H68N2O2/c1-5-8-10-20-43-79-72-45-51(4)31-38-63(72)64-39-33-52(46-73(64)80-44-21-11-9-6-2)32-34-59-50-69(78-66-40-35-53-23-14-17-28-60(53)74(66)65-47-56-26-12-13-27-57(56)48-71(65)78)58(22-7-3)49-70(59)77-67-41-36-54-24-15-18-29-61(54)75(67)76-62-30-19-16-25-55(62)37-42-68(76)77/h7,12-19,22-42,45-50H,5-6,8-11,20-21,43-44H2,1-4H3/b22-7+,34-32+.
What are the key properties of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1041.39 g/mol, XLogP of 21.59, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-[(E)-2-[3-hexoxy-4-(2-hexoxy-4-methylphenyl)phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 20710147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).