[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C65H51N3OSi+2 — CID 167355324

IUPAC[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILES[2H]C(C)(C)c1cc2[n+](cc1[Si](C)(C)C)C1(c3cc(-c4ccccc4)ccc3-2)c2ccc3c(oc4cc(-c5ccccc5)ccc43)c2-c2n(-c3ccc(-c4ccccc4)cc3)c3cc4ccccc4cc3[n+]21
InChIInChI=1S/C65H51N3OSi/c1-41(2)54-39-57-53-32-28-48(43-19-11-7-12-20-43)35-56(53)65(66(57)40-61(54)70(3,4)5)55-34-33-52-51-31-27-49(44-21-13-8-14-22-44)38-60(51)69-63(52)62(55)64-67(50-29-25-45(26-30-50)42-17-9-6-10-18-42)58-36-46-23-15-16-24-47(46)37-59(58)68(64)65/h6-41H,1-5H3/q+2/i41D
InChIKeyRYKRZADIPRYAAX-ZKXVRIMLSA-N
MW919.24 g/mol
LogP15.19
Rot. Bonds6

About [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355324) has the molecular formula C65H51N3OSi+2 and a molecular weight of 919.24 g/mol. Its IUPAC name is [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167355324
Molecular FormulaC65H51N3OSi+2
Molecular Weight919.24 g/mol
Exact Mass918.39
IUPAC Name[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILES[2H]C(C)(C)c1cc2[n+](cc1[Si](C)(C)C)C1(c3cc(-c4ccccc4)ccc3-2)c2ccc3c(oc4cc(-c5ccccc5)ccc43)c2-c2n(-c3ccc(-c4ccccc4)cc3)c3cc4ccccc4cc3[n+]21
InChIInChI=1S/C65H51N3OSi/c1-41(2)54-39-57-53-32-28-48(43-19-11-7-12-20-43)35-56(53)65(66(57)40-61(54)70(3,4)5)55-34-33-52-51-31-27-49(44-21-13-8-14-22-44)38-60(51)69-63(52)62(55)64-67(50-29-25-45(26-30-50)42-17-9-6-10-18-42)58-36-46-23-15-16-24-47(46)37-59(58)68(64)65/h6-41H,1-5H3/q+2/i41D
InChIKeyRYKRZADIPRYAAX-ZKXVRIMLSA-N
XLogP15.19
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.24
LogP ≤ 515.19
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 [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 167355823
[22-(2,5-diphenylphenyl)-8'-methyl-2'-(2-methylpropyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355788
[8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355742
[22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)-9'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355959
[22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355495
[9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167356222
trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 167355821
[27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355986
[8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-2'-(2-methylpropyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355430
[22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355566
trimethyl-[8'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 167355137
[2'-(2,2-dimethylpropyl)-8'-methyl-22-(2,4,6-trimethylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355481

Frequently Asked Questions

What is the IUPAC name of [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355324) is [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is [2H]C(C)(C)c1cc2[n+](cc1[Si](C)(C)C)C1(c3cc(-c4ccccc4)ccc3-2)c2ccc3c(oc4cc(-c5ccccc5)ccc43)c2-c2n(-c3ccc(-c4ccccc4)cc3)c3cc4ccccc4cc3[n+]21.
What is the InChIKey of [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is RYKRZADIPRYAAX-ZKXVRIMLSA-N. The full InChI is InChI=1S/C65H51N3OSi/c1-41(2)54-39-57-53-32-28-48(43-19-11-7-12-20-43)35-56(53)65(66(57)40-61(54)70(3,4)5)55-34-33-52-51-31-27-49(44-21-13-8-14-22-44)38-60(51)69-63(52)62(55)64-67(50-29-25-45(26-30-50)42-17-9-6-10-18-42)58-36-46-23-15-16-24-47(46)37-59(58)68(64)65/h6-41H,1-5H3/q+2/i41D.
What are the key properties of [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 919.24 g/mol, XLogP of 15.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-(2-deuteriopropan-2-yl)-7,8'-diphenyl-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).