5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

C40H34N2+2 — CID 167354490

IUPAC5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1cc(C)c2c(c1)-c1c3c(c4c(C)cc(C)cc4[n+]1C21c2ccccc2-c2cccc[n+]21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C40H34N2/c1-23-20-26(4)36-29(21-23)38-35-28-14-8-9-15-30(28)39(5,6)37(35)34-25(3)19-24(2)22-33(34)42(38)40(36)31-16-10-7-13-27(31)32-17-11-12-18-41(32)40/h7-22H,1-6H3/q+2
InChIKeyWEYITXOIAFWQKW-UHFFFAOYSA-N
MW542.73 g/mol
LogP8.21
Rot. Bonds

About 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 167354490) has the molecular formula C40H34N2+2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID167354490
Molecular FormulaC40H34N2+2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1cc(C)c2c(c1)-c1c3c(c4c(C)cc(C)cc4[n+]1C21c2ccccc2-c2cccc[n+]21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C40H34N2/c1-23-20-26(4)36-29(21-23)38-35-28-14-8-9-15-30(28)39(5,6)37(35)34-25(3)19-24(2)22-33(34)42(38)40(36)31-16-10-7-13-27(31)32-17-11-12-18-41(32)40/h7-22H,1-6H3/q+2
InChIKeyWEYITXOIAFWQKW-UHFFFAOYSA-N
XLogP8.21
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Related Compounds

9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
CID 167354930
1,3,5,7,7-pentamethyl-6-(2,3,5-trimethylphenyl)indeno[2,1-c]quinolin-5-ium
CID 167354370
6-(18,18-dimethyl-22-propan-2-ylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]-8'-yl)benzene-1,2,3,4,5-pentol
CID 167354401
N,N-dimethyl-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-amine
CID 21042169
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
CID 160596176
29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one
CID 123565528
21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene
CID 158470295
spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium];trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl-(2'-methylspiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 159540002
9,9-dimethyl-2-(2,4,6-trimethylphenyl)fluorene
CID 176635457
spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
CID 142955188
1',3'-dimethyl-9,9'-spirobi[fluorene]
CID 169054935
1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
CID 59306168

Frequently Asked Questions

What is the IUPAC name of 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (CID 167354490) is 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is Cc1cc(C)c2c(c1)-c1c3c(c4c(C)cc(C)cc4[n+]1C21c2ccccc2-c2cccc[n+]21)C(C)(C)c1ccccc1-3.
What is the InChIKey of 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is WEYITXOIAFWQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-23-20-26(4)36-29(21-23)38-35-28-14-8-9-15-30(28)39(5,6)37(35)34-25(3)19-24(2)22-33(34)42(38)40(36)31-16-10-7-13-27(31)32-17-11-12-18-41(32)40/h7-22H,1-6H3/q+2.
What are the key properties of 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?
5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 542.73 g/mol, XLogP of 8.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 167354490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).