19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol

C76H57NO4 — CID 134401819

IUPAC19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol
SMILESCC(C)c1cccc2c1oc1c(-c3ccccc3)cc3c(c12)-c1c(cc(C(C)(C)C)c2c1oc1ccccc12)C(O)(c1ccccc1)C3(O)N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C76H57NO4/c1-45(2)50-34-23-35-56-67-68-64(43-57(71(67)81-70(50)56)46-24-9-6-10-25-46)76(79,75(78,47-26-11-7-12-27-47)63-44-62(73(3,4)5)66-55-33-18-22-39-65(55)80-72(66)69(63)68)77(48-28-13-8-14-29-48)49-40-41-54-53-32-17-21-38-60(53)74(61(54)42-49)58-36-19-15-30-51(58)52-31-16-20-37-59(52)74/h6-45,78-79H,1-5H3
InChIKeyIORBVVJIPITNOA-UHFFFAOYSA-N
MW1048.30 g/mol
LogP18.82
Rot. Bonds6

About 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol

19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol (PubChem CID 134401819) has the molecular formula C76H57NO4 and a molecular weight of 1048.30 g/mol. Its IUPAC name is 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol.

Molecular Properties

Compound Name19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol
PubChem CID134401819
Molecular FormulaC76H57NO4
Molecular Weight1048.30 g/mol
Exact Mass1047.43
IUPAC Name19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol
SMILESCC(C)c1cccc2c1oc1c(-c3ccccc3)cc3c(c12)-c1c(cc(C(C)(C)C)c2c1oc1ccccc12)C(O)(c1ccccc1)C3(O)N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C76H57NO4/c1-45(2)50-34-23-35-56-67-68-64(43-57(71(67)81-70(50)56)46-24-9-6-10-25-46)76(79,75(78,47-26-11-7-12-27-47)63-44-62(73(3,4)5)66-55-33-18-22-39-65(55)80-72(66)69(63)68)77(48-28-13-8-14-29-48)49-40-41-54-53-32-17-21-38-60(53)74(61(54)42-49)58-36-19-15-30-51(58)52-31-16-20-37-59(52)74/h6-45,78-79H,1-5H3
InChIKeyIORBVVJIPITNOA-UHFFFAOYSA-N
XLogP18.82
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.30
LogP ≤ 518.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol?
The IUPAC name of 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol (CID 134401819) is 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol.
What is the SMILES notation for 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol?
The canonical SMILES for 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol is CC(C)c1cccc2c1oc1c(-c3ccccc3)cc3c(c12)-c1c(cc(C(C)(C)C)c2c1oc1ccccc12)C(O)(c1ccccc1)C3(O)N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol?
The InChIKey is IORBVVJIPITNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57NO4/c1-45(2)50-34-23-35-56-67-68-64(43-57(71(67)81-70(50)56)46-24-9-6-10-25-46)76(79,75(78,47-26-11-7-12-27-47)63-44-62(73(3,4)5)66-55-33-18-22-39-65(55)80-72(66)69(63)68)77(48-28-13-8-14-29-48)49-40-41-54-53-32-17-21-38-60(53)74(61(54)42-49)58-36-19-15-30-51(58)52-31-16-20-37-59(52)74/h6-45,78-79H,1-5H3.
What are the key properties of 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol?
19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol has a molecular weight of 1048.30 g/mol, XLogP of 18.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-tert-butyl-12,16-diphenyl-8-propan-2-yl-15-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,17,19,21,23,25-dodecaene-15,16-diol is sourced from PubChem (CID 134401819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).