6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione

C54H52N2O4 — CID 118604808

IUPAC6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc3c(c2c1)C(c1ccccc1)=CN1C(=O)C2=C4c5oc6c(C(C)(C)C)cc(C(C)(C)C)cc6c5C(c5ccccc5)=CN4C(=O)C2=C31
InChIInChI=1S/C54H52N2O4/c1-51(2,3)31-23-33-39-35(29-19-15-13-16-20-29)27-55-43(47(39)59-45(33)37(25-31)53(7,8)9)41-42(50(55)58)44-48-40(36(28-56(44)49(41)57)30-21-17-14-18-22-30)34-24-32(52(4,5)6)26-38(46(34)60-48)54(10,11)12/h13-28H,1-12H3
InChIKeyMJFSHPFOXJVHNH-UHFFFAOYSA-N
MW793.02 g/mol
LogP12.98
Rot. Bonds2

About 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione

6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione (PubChem CID 118604808) has the molecular formula C54H52N2O4 and a molecular weight of 793.02 g/mol. Its IUPAC name is 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione.

Molecular Properties

Compound Name6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione
PubChem CID118604808
Molecular FormulaC54H52N2O4
Molecular Weight793.02 g/mol
Exact Mass792.39
IUPAC Name6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc3c(c2c1)C(c1ccccc1)=CN1C(=O)C2=C4c5oc6c(C(C)(C)C)cc(C(C)(C)C)cc6c5C(c5ccccc5)=CN4C(=O)C2=C31
InChIInChI=1S/C54H52N2O4/c1-51(2,3)31-23-33-39-35(29-19-15-13-16-20-29)27-55-43(47(39)59-45(33)37(25-31)53(7,8)9)41-42(50(55)58)44-48-40(36(28-56(44)49(41)57)30-21-17-14-18-22-30)34-24-32(52(4,5)6)26-38(46(34)60-48)54(10,11)12/h13-28H,1-12H3
InChIKeyMJFSHPFOXJVHNH-UHFFFAOYSA-N
XLogP12.98
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione with MolForge

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Related Compounds

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9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
CID 102096706
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5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione
CID 90399565
4-phenyl-2-[3-(2,6,8-tritert-butyldibenzofuran-4-yl)phenyl]quinazoline
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Frequently Asked Questions

What is the IUPAC name of 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione?
The IUPAC name of 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione (CID 118604808) is 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione.
What is the SMILES notation for 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione?
The canonical SMILES for 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione is CC(C)(C)c1cc(C(C)(C)C)c2oc3c(c2c1)C(c1ccccc1)=CN1C(=O)C2=C4c5oc6c(C(C)(C)C)cc(C(C)(C)C)cc6c5C(c5ccccc5)=CN4C(=O)C2=C31.
What is the InChIKey of 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione?
The InChIKey is MJFSHPFOXJVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2O4/c1-51(2,3)31-23-33-39-35(29-19-15-13-16-20-29)27-55-43(47(39)59-45(33)37(25-31)53(7,8)9)41-42(50(55)58)44-48-40(36(28-56(44)49(41)57)30-21-17-14-18-22-30)34-24-32(52(4,5)6)26-38(46(34)60-48)54(10,11)12/h13-28H,1-12H3.
What are the key properties of 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione?
6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione has a molecular weight of 793.02 g/mol, XLogP of 12.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione is sourced from PubChem (CID 118604808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).