6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one

C55H54N2O3 — CID 90399510

IUPAC6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one
SMILESC=c1c2c(c3c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c4c(-c4ccccc4)cn13)C(=O)N1C=C(c3ccccc3)c3c(oc4c(C(C)(C)C)cc(C(C)(C)C)cc34)C=21
InChIInChI=1S/C55H54N2O3/c1-30-41-44(46-50-42(37(28-56(30)46)31-20-16-14-17-21-31)35-24-33(52(2,3)4)27-40(48(35)60-50)55(11,12)13)51(58)57-29-38(32-22-18-15-19-23-32)43-36-25-34(53(5,6)7)26-39(54(8,9)10)47(36)59-49(43)45(41)57/h14-29H,1H2,2-13H3
InChIKeyUDXZSPFFEBHWPY-UHFFFAOYSA-N
MW791.05 g/mol
LogP12.87
Rot. Bonds2

About 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one

6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one (PubChem CID 90399510) has the molecular formula C55H54N2O3 and a molecular weight of 791.05 g/mol. Its IUPAC name is 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one.

Molecular Properties

Compound Name6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one
PubChem CID90399510
Molecular FormulaC55H54N2O3
Molecular Weight791.05 g/mol
Exact Mass790.41
IUPAC Name6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one
SMILESC=c1c2c(c3c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c4c(-c4ccccc4)cn13)C(=O)N1C=C(c3ccccc3)c3c(oc4c(C(C)(C)C)cc(C(C)(C)C)cc34)C=21
InChIInChI=1S/C55H54N2O3/c1-30-41-44(46-50-42(37(28-56(30)46)31-20-16-14-17-21-31)35-24-33(52(2,3)4)27-40(48(35)60-50)55(11,12)13)51(58)57-29-38(32-22-18-15-19-23-32)43-36-25-34(53(5,6)7)26-39(54(8,9)10)47(36)59-49(43)45(41)57/h14-29H,1H2,2-13H3
InChIKeyUDXZSPFFEBHWPY-UHFFFAOYSA-N
XLogP12.87
TPSA51.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.05
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one with MolForge

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Related Compounds

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
5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
CID 11393088
4,6-ditert-butyl-2,8-diphenyldibenzofuran-1-ol
CID 177242466
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
6,8-ditert-butyl-3-phenylchromen-2-one
CID 26967072
3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine
CID 21133201
4-phenyl-2-[3-(2,6,8-tritert-butyldibenzofuran-4-yl)phenyl]quinazoline
CID 177242586
2,4-ditert-butyl-6-(4-methylphenyl)dibenzofuran
CID 176635328
2-phenyl-4-(3-phenylphenyl)-6-[4-(4,6,8-tritert-butyldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 177242681
2-phenyl-4-(9,9'-spirobi[fluorene]-2-yl)-6-[4-(2,6,8-tritert-butyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 177242641
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164685560
6,8-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 176751175

Frequently Asked Questions

What is the IUPAC name of 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one?
The IUPAC name of 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one (CID 90399510) is 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one.
What is the SMILES notation for 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one?
The canonical SMILES for 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one is C=c1c2c(c3c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c4c(-c4ccccc4)cn13)C(=O)N1C=C(c3ccccc3)c3c(oc4c(C(C)(C)C)cc(C(C)(C)C)cc34)C=21.
What is the InChIKey of 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one?
The InChIKey is UDXZSPFFEBHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N2O3/c1-30-41-44(46-50-42(37(28-56(30)46)31-20-16-14-17-21-31)35-24-33(52(2,3)4)27-40(48(35)60-50)55(11,12)13)51(58)57-29-38(32-22-18-15-19-23-32)43-36-25-34(53(5,6)7)26-39(54(8,9)10)47(36)59-49(43)45(41)57/h14-29H,1H2,2-13H3.
What are the key properties of 6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one?
6,8,21,23-tetratert-butyl-30-methylidene-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-dodecaen-15-one has a molecular weight of 791.05 g/mol, XLogP of 12.87, 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-30-methylidene-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-dodecaen-15-one is sourced from PubChem (CID 90399510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).