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

C55H51N4+ — CID 170240208

IUPAC5,21-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
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3ccc4c5c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)c(c51)n4-c1ccccc1
InChIInChI=1S/C55H51N4/c1-31(2)37-20-14-21-38(32(3)4)48(37)35-24-26-46-45(30-35)50-42-19-13-12-18-41(42)43-25-27-47-52-51(43)54(50)59(46)56-57-29-28-44(49-39(33(5)6)22-15-23-40(49)34(7)8)53(55(52)57)58(47)36-16-10-9-11-17-36/h9-34,56H,1-8H3/q+1
InChIKeySYSMWFOKBNGMIC-UHFFFAOYSA-N
MW768.04 g/mol
LogP14.83
Rot. Bonds7

About 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

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 (PubChem CID 170240208) has the molecular formula C55H51N4+ and a molecular weight of 768.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,21-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
PubChem CID170240208
Molecular FormulaC55H51N4+
Molecular Weight768.04 g/mol
Exact Mass767.41
IUPAC Name5,21-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
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3ccc4c5c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)c(c51)n4-c1ccccc1
InChIInChI=1S/C55H51N4/c1-31(2)37-20-14-21-38(32(3)4)48(37)35-24-26-46-45(30-35)50-42-19-13-12-18-41(42)43-25-27-47-52-51(43)54(50)59(46)56-57-29-28-44(49-39(33(5)6)22-15-23-40(49)34(7)8)53(55(52)57)58(47)36-16-10-9-11-17-36/h9-34,56H,1-8H3/q+1
InChIKeySYSMWFOKBNGMIC-UHFFFAOYSA-N
XLogP14.83
TPSA29.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.04
LogP ≤ 514.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
CID 155769642
1-N,1-N,3-N,3-N-tetraphenyl-5-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)benzene-1,3-diamine
CID 88873374
19,23-bis(9-phenylcarbazol-3-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
CID 171044194
3-(9-methylcarbazol-3-yl)-9-phenyl-5-(9-phenylcarbazol-2-yl)carbazole
CID 126630361
5,9-diphenyl-3-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 134369810
5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811
CID 172510768
CID 172510768
26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167209820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3ccccc3c3ccc4c5c3c1n2[nH][n+]1ccc(-c2c(C(C)C)cccc2C(C)C)c(c51)n4-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SYSMWFOKBNGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N4/c1-31(2)37-20-14-21-38(32(3)4)48(37)35-24-26-46-45(30-35)50-42-19-13-12-18-41(42)43-25-27-47-52-51(43)54(50)59(46)56-57-29-28-44(49-39(33(5)6)22-15-23-40(49)34(7)8)53(55(52)57)58(47)36-16-10-9-11-17-36/h9-34,56H,1-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 768.04 g/mol, XLogP of 14.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170240208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).