8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene

C51H39N3O — CID 123285514

IUPAC8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene
SMILESCC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=CC1C=C3N2c3cccc(c3)Oc3cccc(c3)N1c1cccc(c1)N(c1ccccc1)c1cccc2c1
InChIInChI=1S/C51H39N3O/c1-51(2,3)36-25-33-21-22-35-27-44-32-48(47-24-23-34(26-36)49(33)50(35)47)54-41-16-8-14-39(29-41)52(37-11-5-4-6-12-37)38-13-7-15-40(28-38)53(44)42-17-9-19-45(30-42)55-46-20-10-18-43(54)31-46/h4-32,44H,1-3H3
InChIKeyNWFOUUSGDQHVGL-UHFFFAOYSA-N
MW709.89 g/mol
LogP13.08
Rot. Bonds1

About 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene

8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene (PubChem CID 123285514) has the molecular formula C51H39N3O and a molecular weight of 709.89 g/mol. Its IUPAC name is 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene.

Molecular Properties

Compound Name8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene
PubChem CID123285514
Molecular FormulaC51H39N3O
Molecular Weight709.89 g/mol
Exact Mass709.31
IUPAC Name8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene
SMILESCC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=CC1C=C3N2c3cccc(c3)Oc3cccc(c3)N1c1cccc(c1)N(c1ccccc1)c1cccc2c1
InChIInChI=1S/C51H39N3O/c1-51(2,3)36-25-33-21-22-35-27-44-32-48(47-24-23-34(26-36)49(33)50(35)47)54-41-16-8-14-39(29-41)52(37-11-5-4-6-12-37)38-13-7-15-40(28-38)53(44)42-17-9-19-45(30-42)55-46-20-10-18-43(54)31-46/h4-32,44H,1-3H3
InChIKeyNWFOUUSGDQHVGL-UHFFFAOYSA-N
XLogP13.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene with MolForge

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Related Compounds

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2-(6-methylcyclohexa-2,4-dien-1-yl)-8,14,20,26-tetraphenyl-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
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CID 160998212
22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaene
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2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
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22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene?
The IUPAC name of 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene (CID 123285514) is 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene.
What is the SMILES notation for 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene?
The canonical SMILES for 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene is CC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=CC1C=C3N2c3cccc(c3)Oc3cccc(c3)N1c1cccc(c1)N(c1ccccc1)c1cccc2c1.
What is the InChIKey of 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene?
The InChIKey is NWFOUUSGDQHVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3O/c1-51(2,3)36-25-33-21-22-35-27-44-32-48(47-24-23-34(26-36)49(33)50(35)47)54-41-16-8-14-39(29-41)52(37-11-5-4-6-12-37)38-13-7-15-40(28-38)53(44)42-17-9-19-45(30-42)55-46-20-10-18-43(54)31-46/h4-32,44H,1-3H3.
What are the key properties of 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene?
8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene has a molecular weight of 709.89 g/mol, XLogP of 13.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-33-phenyl-22-oxa-1,16,33-triazadecacyclo[14.11.11.23,6.12,15.117,21.123,27.128,32.134,38.04,13.05,10]pentatetraconta-2(43),3,5,7,9,11,13,17(42),18,20,23,25,27(41),28,30,32(40),34(39),35,37,44-icosaene is sourced from PubChem (CID 123285514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).