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

C45H36N2O5+2 — CID 167354401

IUPAC6-(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
SMILESCC(C)c1ccc2c(c1)-c1c(c3ccccc3[n+]3c1-c1ccccc1C31c3cc(-c4c(O)c(O)c(O)c(O)c4O)ccc3-c3cccc[n+]31)C2(C)C
InChIInChI=1S/C45H34N2O5/c1-23(2)24-17-19-30-29(21-24)36-37(44(30,3)4)28-12-6-8-15-34(28)47-38(36)27-11-5-7-13-31(27)45(47)32-22-25(16-18-26(32)33-14-9-10-20-46(33)45)35-39(48)41(50)43(52)42(51)40(35)49/h5-23H,1-4H3,(H3-,48,49,50,51,52)/p+2
InChIKeyFONXRPNKDYILTF-UHFFFAOYSA-P
MW684.79 g/mol
LogP8.30
Rot. Bonds2

About 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

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 (PubChem CID 167354401) has the molecular formula C45H36N2O5+2 and a molecular weight of 684.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID167354401
Molecular FormulaC45H36N2O5+2
Molecular Weight684.79 g/mol
Exact Mass684.26
IUPAC Name6-(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
SMILESCC(C)c1ccc2c(c1)-c1c(c3ccccc3[n+]3c1-c1ccccc1C31c3cc(-c4c(O)c(O)c(O)c(O)c4O)ccc3-c3cccc[n+]31)C2(C)C
InChIInChI=1S/C45H34N2O5/c1-23(2)24-17-19-30-29(21-24)36-37(44(30,3)4)28-12-6-8-15-34(28)47-38(36)27-11-5-7-13-31(27)45(47)32-22-25(16-18-26(32)33-14-9-10-20-46(33)45)35-39(48)41(50)43(52)42(51)40(35)49/h5-23H,1-4H3,(H3-,48,49,50,51,52)/p+2
InChIKeyFONXRPNKDYILTF-UHFFFAOYSA-P
XLogP8.30
TPSA108.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 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
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
6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 149227774
carbanide;2-(9,9-dimethylfluoren-2-yl)-5-propan-2-ylphenol;titanium(3+)
CID 59270074
7,7-dimethyl-10-propan-2-ylbenzo[c]fluorene
CID 140704515
1-methyl-2-(3,9,9-trimethyl-6-propan-2-ylfluoren-2-yl)pyridin-1-ium
CID 157243436
6-[[4-(9,9-dimethylfluoren-2-yl)phenyl]-(4-phenylphenyl)methyl]-11,11-dimethyl-5-phenylbenzo[a]fluorene
CID 169280508
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159143787
9,9-dimethyl-1,6-di(propan-2-yl)fluorene
CID 158076847
9,9,14,14-tetramethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 158811180
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)-c1c(c3ccccc3[n+]3c1-c1ccccc1C31c3cc(-c4c(O)c(O)c(O)c(O)c4O)ccc3-c3cccc[n+]31)C2(C)C.
What is the InChIKey of 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?
The InChIKey is FONXRPNKDYILTF-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H34N2O5/c1-23(2)24-17-19-30-29(21-24)36-37(44(30,3)4)28-12-6-8-15-34(28)47-38(36)27-11-5-7-13-31(27)45(47)32-22-25(16-18-26(32)33-14-9-10-20-46(33)45)35-39(48)41(50)43(52)42(51)40(35)49/h5-23H,1-4H3,(H3-,48,49,50,51,52)/p+2.
What are the key properties of 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?
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 has a molecular weight of 684.79 g/mol, XLogP of 8.30, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167354401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).