12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene

C48H50 — CID 102017947

IUPAC12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene
SMILESCC(C)(C)c1cc2c3ccc4c5cc(C(C)(C)C)c6c7c(c(C(C)(C)C)cc(c75)c4c3c3cc(C(C)(C)C)c4c(c1C=CC4)c23)CC=C6
InChIInChI=1S/C48H50/c1-45(2,3)35-21-31-25-19-20-26-32-22-36(46(4,5)6)28-16-14-18-30-38(48(10,11)12)24-34(44(32)42(28)30)40(26)39(25)33-23-37(47(7,8)9)29-17-13-15-27(35)41(29)43(31)33/h13-16,19-24H,17-18H2,1-12H3
InChIKeyZVYYHMPBYAWGLT-UHFFFAOYSA-N
MW626.93 g/mol
LogP13.81
Rot. Bonds

About 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene

12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene (PubChem CID 102017947) has the molecular formula C48H50 and a molecular weight of 626.93 g/mol. Its IUPAC name is 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene.

Molecular Properties

Compound Name12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene
PubChem CID102017947
Molecular FormulaC48H50
Molecular Weight626.93 g/mol
Exact Mass626.39
IUPAC Name12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene
SMILESCC(C)(C)c1cc2c3ccc4c5cc(C(C)(C)C)c6c7c(c(C(C)(C)C)cc(c75)c4c3c3cc(C(C)(C)C)c4c(c1C=CC4)c23)CC=C6
InChIInChI=1S/C48H50/c1-45(2,3)35-21-31-25-19-20-26-32-22-36(46(4,5)6)28-16-14-18-30-38(48(10,11)12)24-34(44(32)42(28)30)40(26)39(25)33-23-37(47(7,8)9)29-17-13-15-27(35)41(29)43(31)33/h13-16,19-24H,17-18H2,1-12H3
InChIKeyZVYYHMPBYAWGLT-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene?
The IUPAC name of 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene (CID 102017947) is 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene.
What is the SMILES notation for 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene?
The canonical SMILES for 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene is CC(C)(C)c1cc2c3ccc4c5cc(C(C)(C)C)c6c7c(c(C(C)(C)C)cc(c75)c4c3c3cc(C(C)(C)C)c4c(c1C=CC4)c23)CC=C6.
What is the InChIKey of 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene?
The InChIKey is ZVYYHMPBYAWGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50/c1-45(2,3)35-21-31-25-19-20-26-32-22-36(46(4,5)6)28-16-14-18-30-38(48(10,11)12)24-34(44(32)42(28)30)40(26)39(25)33-23-37(47(7,8)9)29-17-13-15-27(35)41(29)43(31)33/h13-16,19-24H,17-18H2,1-12H3.
What are the key properties of 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene?
12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene has a molecular weight of 626.93 g/mol, XLogP of 13.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene is sourced from PubChem (CID 102017947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).