5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene

C37H35BN3+ — CID 161082728

IUPAC5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene
SMILESCc1cccc2c1B1c3c(cncc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2
InChIInChI=1S/C37H35BN3/c1-22-10-9-11-24-16-26-20-39-21-27-17-25-18-30-29-12-7-8-13-31(29)41(32-19-28(37(3,4)5)14-15-40(32)6)36(30)23(2)34(25)38(33(22)24)35(26)27/h7-15,18-21H,16-17H2,1-6H3/q+1
InChIKeyHBMHPMKTDUAYNS-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.24
Rot. Bonds1

About 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene

5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene (PubChem CID 161082728) has the molecular formula C37H35BN3+ and a molecular weight of 532.52 g/mol. Its IUPAC name is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene.

Molecular Properties

Compound Name5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene
PubChem CID161082728
Molecular FormulaC37H35BN3+
Molecular Weight532.52 g/mol
Exact Mass532.29
IUPAC Name5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene
SMILESCc1cccc2c1B1c3c(cncc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2
InChIInChI=1S/C37H35BN3/c1-22-10-9-11-24-16-26-20-39-21-27-17-25-18-30-29-12-7-8-13-31(29)41(32-19-28(37(3,4)5)14-15-40(32)6)36(30)23(2)34(25)38(33(22)24)35(26)27/h7-15,18-21H,16-17H2,1-6H3/q+1
InChIKeyHBMHPMKTDUAYNS-UHFFFAOYSA-N
XLogP5.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene with MolForge

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Related Compounds

5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene
CID 161180969
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 155769608
11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
CID 176845147
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
7-tert-butyl-5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6-methyl-[1]benzofuro[3,2-c]carbazole
CID 155769627
2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 165150152
1,3-dimethyl-9-(1-methylpyridin-1-ium-2-yl)carbazol-2-ol
CID 158408043
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
CID 155769690
9-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethylcarbazol-2-ol
CID 160527495
9-(6-deuterio-1,4-dimethylpyridin-1-ium-2-yl)-1,2,3-trimethylcarbazole
CID 161135803
4-methyl-5-(1-methylcarbazol-9-yl)-4-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 176845178

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene?
The IUPAC name of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene (CID 161082728) is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene.
What is the SMILES notation for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene?
The canonical SMILES for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene is Cc1cccc2c1B1c3c(cncc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2.
What is the InChIKey of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene?
The InChIKey is HBMHPMKTDUAYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BN3/c1-22-10-9-11-24-16-26-20-39-21-27-17-25-18-30-29-12-7-8-13-31(29)41(32-19-28(37(3,4)5)14-15-40(32)6)36(30)23(2)34(25)38(33(22)24)35(26)27/h7-15,18-21H,16-17H2,1-6H3/q+1.
What are the key properties of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene?
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene has a molecular weight of 532.52 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene is sourced from PubChem (CID 161082728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).