13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene

C48H38O2 — CID 155086880

IUPAC13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
SMILESCC(C)(C)c1ccc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2ccc(C(C)(C)C)cc2)c2c-5oc3ccccc23)cc1
InChIInChI=1S/C48H38O2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26H,1-6H3
InChIKeyMBMQAVYXLWQOGW-UHFFFAOYSA-N
MW646.83 g/mol
LogP11.38
Rot. Bonds2

About 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene

13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene (PubChem CID 155086880) has the molecular formula C48H38O2 and a molecular weight of 646.83 g/mol. Its IUPAC name is 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene.

Molecular Properties

Compound Name13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
PubChem CID155086880
Molecular FormulaC48H38O2
Molecular Weight646.83 g/mol
Exact Mass646.29
IUPAC Name13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
SMILESCC(C)(C)c1ccc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2ccc(C(C)(C)C)cc2)c2c-5oc3ccccc23)cc1
InChIInChI=1S/C48H38O2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26H,1-6H3
InChIKeyMBMQAVYXLWQOGW-UHFFFAOYSA-N
XLogP11.38
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene with MolForge

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Related Compounds

13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
CID 155086947
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 171053112
3-[10-(4-tert-butylphenyl)anthracen-9-yl]-7-naphthalen-1-yldibenzofuran
CID 58991761
2,6-ditert-butyl-4-(2-phenyl-1-benzofuran-3-yl)phenol
CID 12618650
2-[10-(4-tert-butylphenyl)anthracen-9-yl]-7-naphthalen-1-yldibenzofuran
CID 146606998
13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide
CID 155086948
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
2-(2,6-ditert-butyl-10-phenylanthracen-9-yl)dibenzofuran
CID 134486680
9-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787408
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734
2-[4-(4-tert-butylphenyl)phenyl]-1-chlorodibenzofuran
CID 174263582

Frequently Asked Questions

What is the IUPAC name of 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The IUPAC name of 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene (CID 155086880) is 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene.
What is the SMILES notation for 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The canonical SMILES for 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene is CC(C)(C)c1ccc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2ccc(C(C)(C)C)cc2)c2c-5oc3ccccc23)cc1.
What is the InChIKey of 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The InChIKey is MBMQAVYXLWQOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38O2/c1-47(2,3)31-19-15-27(16-20-31)41-35-23-29-26-38-36(24-30(29)25-37(35)45-43(41)33-11-7-9-13-39(33)49-45)42(28-17-21-32(22-18-28)48(4,5)6)44-34-12-8-10-14-40(34)50-46(38)44/h7-26H,1-6H3.
What are the key properties of 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene has a molecular weight of 646.83 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene is sourced from PubChem (CID 155086880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).