11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene

C49H48N3+ — CID 170240207

IUPAC11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3cccc4c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)cc41
InChIInChI=1S/C49H48N3/c1-28(2)34-16-11-17-35(29(3)4)45(34)32-22-23-43-42(26-32)48-39-15-10-9-14-38(39)40-20-13-21-41-44-27-33(24-25-51(44)50-52(43)49(48)47(40)41)46-36(30(5)6)18-12-19-37(46)31(7)8/h9-31,50H,1-8H3/q+1
InChIKeyIMALUPUMPFJXKK-UHFFFAOYSA-N
MW678.94 g/mol
LogP13.45
Rot. Bonds6

About 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene

11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene (PubChem CID 170240207) has the molecular formula C49H48N3+ and a molecular weight of 678.94 g/mol. Its IUPAC name is 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene.

Molecular Properties

Compound Name11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene
PubChem CID170240207
Molecular FormulaC49H48N3+
Molecular Weight678.94 g/mol
Exact Mass678.38
IUPAC Name11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3cccc4c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)cc41
InChIInChI=1S/C49H48N3/c1-28(2)34-16-11-17-35(29(3)4)45(34)32-22-23-43-42(26-32)48-39-15-10-9-14-38(39)40-20-13-21-41-44-27-33(24-25-51(44)50-52(43)49(48)47(40)41)46-36(30(5)6)18-12-19-37(46)31(7)8/h9-31,50H,1-8H3/q+1
InChIKeyIMALUPUMPFJXKK-UHFFFAOYSA-N
XLogP13.45
TPSA24.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene with MolForge

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Related Compounds

5,21-bis[2,6-di(propan-2-yl)phenyl]-19-phenyl-1,19,29-triaza-24-azoniaoctacyclo[22.4.1.02,7.08,28.09,14.015,27.018,26.020,25]nonacosa-2(7),3,5,8(28),9,11,13,15(27),16,18(26),20,22,24-tridecaene
CID 170240208
6,21-bis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809426
5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809537
2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
CID 155769642
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772351
1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole
CID 164730532
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole
CID 177499080
CID 172510862
CID 172510862
1,3-dibromo-5-[2,6-di(propan-2-yl)phenyl]benzene
CID 126608080
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
CID 101460916
3-(9H-carbazol-3-yl)-9-(2-propan-2-ylphenyl)carbazole
CID 59306791

Frequently Asked Questions

What is the IUPAC name of 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene?
The IUPAC name of 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene (CID 170240207) is 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene.
What is the SMILES notation for 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene?
The canonical SMILES for 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene is CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3cccc4c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)cc41.
What is the InChIKey of 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene?
The InChIKey is IMALUPUMPFJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N3/c1-28(2)34-16-11-17-35(29(3)4)45(34)32-22-23-43-42(26-32)48-39-15-10-9-14-38(39)40-20-13-21-41-44-27-33(24-25-51(44)50-52(43)49(48)47(40)41)46-36(30(5)6)18-12-19-37(46)31(7)8/h9-31,50H,1-8H3/q+1.
What are the key properties of 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene?
11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene has a molecular weight of 678.94 g/mol, XLogP of 13.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene is sourced from PubChem (CID 170240207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).