11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol

C56H60Br2N2O4 — CID 121199183

IUPAC11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)C2
InChIInChI=1S/C56H60Br2N2O4/c1-9-19-63-53-41-21-37-29-49(59-33-35-11-15-47(57)16-12-35)31-39(51(37)61)23-43-27-46(56(6,7)8)28-44(54(43)64-20-10-2)24-40-32-50(60-34-36-13-17-48(58)18-14-36)30-38(52(40)62)22-42(53)26-45(25-41)55(3,4)5/h11-18,25-34,61-62H,9-10,19-24H2,1-8H3/b59-33+,60-34+
InChIKeyFZILHFDKHVRGAA-UBLZWTTJSA-N
MW984.91 g/mol
LogP14.97
Rot. Bonds10

About 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol

11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol (PubChem CID 121199183) has the molecular formula C56H60Br2N2O4 and a molecular weight of 984.91 g/mol. Its IUPAC name is 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol.

Molecular Properties

Compound Name11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol
PubChem CID121199183
Molecular FormulaC56H60Br2N2O4
Molecular Weight984.91 g/mol
Exact Mass982.29
IUPAC Name11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)C2
InChIInChI=1S/C56H60Br2N2O4/c1-9-19-63-53-41-21-37-29-49(59-33-35-11-15-47(57)16-12-35)31-39(51(37)61)23-43-27-46(56(6,7)8)28-44(54(43)64-20-10-2)24-40-32-50(60-34-36-13-17-48(58)18-14-36)30-38(52(40)62)22-42(53)26-45(25-41)55(3,4)5/h11-18,25-34,61-62H,9-10,19-24H2,1-8H3/b59-33+,60-34+
InChIKeyFZILHFDKHVRGAA-UBLZWTTJSA-N
XLogP14.97
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.91
LogP ≤ 514.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol?
The IUPAC name of 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol (CID 121199183) is 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol.
What is the SMILES notation for 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol?
The canonical SMILES for 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(/N=C/c3ccc(Br)cc3)cc(c1O)C2.
What is the InChIKey of 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol?
The InChIKey is FZILHFDKHVRGAA-UBLZWTTJSA-N. The full InChI is InChI=1S/C56H60Br2N2O4/c1-9-19-63-53-41-21-37-29-49(59-33-35-11-15-47(57)16-12-35)31-39(51(37)61)23-43-27-46(56(6,7)8)28-44(54(43)64-20-10-2)24-40-32-50(60-34-36-13-17-48(58)18-14-36)30-38(52(40)62)22-42(53)26-45(25-41)55(3,4)5/h11-18,25-34,61-62H,9-10,19-24H2,1-8H3/b59-33+,60-34+.
What are the key properties of 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol?
11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol has a molecular weight of 984.91 g/mol, XLogP of 14.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[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-25,27-diol is sourced from PubChem (CID 121199183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).