2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]

C46H52NO+ — CID 168815576

IUPAC2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]
SMILESCc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C3CCCCC3)C(C(C)C)C2C2CCCCC2)c1
InChIInChI=1S/C46H52NO/c1-27(2)38-40(29-14-8-6-9-15-29)46(41(38)30-16-10-7-11-17-30)34-23-22-33-42(45(4,5)43-32-18-12-13-19-37(32)48-44(33)43)39(34)36-25-21-31-26-28(3)20-24-35(31)47(36)46/h12-13,18-27,29-30,38,40-41H,6-11,14-17H2,1-5H3/q+1
InChIKeyXEHXVGCPYSSONS-UHFFFAOYSA-N
MW634.93 g/mol
LogP11.89
Rot. Bonds3

About 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]

2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] (PubChem CID 168815576) has the molecular formula C46H52NO+ and a molecular weight of 634.93 g/mol. Its IUPAC name is 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane].

Molecular Properties

Compound Name2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]
PubChem CID168815576
Molecular FormulaC46H52NO+
Molecular Weight634.93 g/mol
Exact Mass634.40
IUPAC Name2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]
SMILESCc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C3CCCCC3)C(C(C)C)C2C2CCCCC2)c1
InChIInChI=1S/C46H52NO/c1-27(2)38-40(29-14-8-6-9-15-29)46(41(38)30-16-10-7-11-17-30)34-23-22-33-42(45(4,5)43-32-18-12-13-19-37(32)48-44(33)43)39(34)36-25-21-31-26-28(3)20-24-35(31)47(36)46/h12-13,18-27,29-30,38,40-41H,6-11,14-17H2,1-5H3/q+1
InChIKeyXEHXVGCPYSSONS-UHFFFAOYSA-N
XLogP11.89
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] with MolForge

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Related Compounds

3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]
CID 168815111
2',4'-dicyclohexyl-3,3,21,23,25-pentamethyl-7-(2-methylpropyl)-3'-propan-2-ylspiro[11-oxaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene-17,1'-cyclobutane]
CID 168815175
10,10-dimethyl-2-[10-[2-(2-phenylphenyl)phenyl]anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856891
cyclohexyl-[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815726
4-(10,10-dimethylindeno[1,2-b][1]benzofuran-1-yl)-7-propan-2-ylquinazoline
CID 168815109
10,10-dimethyl-2-[10-(3-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856909
3,5-dicyclohexyl-3',3',11',11',21',23',25'-heptamethyl-4-propan-2-ylspiro[cyclohexane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815276
2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]
CID 168815282
cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium
CID 168815160
2-[10-(10,10-diphenylindeno[1,2-b][1]benzofuran-2-yl)-2-methylanthracen-9-yl]-10,10-diphenylindeno[1,2-b][1]benzofuran
CID 144856928
3-(10,10-dimethylindeno[1,2-b][1]benzofuran-4-yl)isoquinoline
CID 168815665
7,7,9-trimethylfluoreno[2,3-b][1]benzofuran
CID 129267055

Frequently Asked Questions

What is the IUPAC name of 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The IUPAC name of 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] (CID 168815576) is 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane].
What is the SMILES notation for 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The canonical SMILES for 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] is Cc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C3CCCCC3)C(C(C)C)C2C2CCCCC2)c1.
What is the InChIKey of 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The InChIKey is XEHXVGCPYSSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52NO/c1-27(2)38-40(29-14-8-6-9-15-29)46(41(38)30-16-10-7-11-17-30)34-23-22-33-42(45(4,5)43-32-18-12-13-19-37(32)48-44(33)43)39(34)36-25-21-31-26-28(3)20-24-35(31)47(36)46/h12-13,18-27,29-30,38,40-41H,6-11,14-17H2,1-5H3/q+1.
What are the key properties of 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]?
2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] has a molecular weight of 634.93 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane] is sourced from PubChem (CID 168815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).