2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane

C54H87N — CID 126712782

IUPAC2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane
SMILESCC1CC(C2CCC3C(C2)C2CCCCC2C32C3CCCCC3C3C4CCCC5C6CCCCC6C(CC32)C54)NC(C2CCCCC2)CC1C1CCCCC1
InChIInChI=1S/C54H87N/c1-33-29-50(55-51(35-17-6-3-7-18-35)32-43(33)34-15-4-2-5-16-34)36-27-28-48-44(30-36)39-21-10-12-25-46(39)54(48)47-26-13-11-22-41(47)53-42-24-14-23-40-37-19-8-9-20-38(37)45(52(40)42)31-49(53)54/h33-53,55H,2-32H2,1H3
InChIKeyPNZUIZATQITHFT-UHFFFAOYSA-N
MW750.30 g/mol
LogP14.28
Rot. Bonds3

About 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane

2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane (PubChem CID 126712782) has the molecular formula C54H87N and a molecular weight of 750.30 g/mol. Its IUPAC name is 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane.

Molecular Properties

Compound Name2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane
PubChem CID126712782
Molecular FormulaC54H87N
Molecular Weight750.30 g/mol
Exact Mass749.68
IUPAC Name2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane
SMILESCC1CC(C2CCC3C(C2)C2CCCCC2C32C3CCCCC3C3C4CCCC5C6CCCCC6C(CC32)C54)NC(C2CCCCC2)CC1C1CCCCC1
InChIInChI=1S/C54H87N/c1-33-29-50(55-51(35-17-6-3-7-18-35)32-43(33)34-15-4-2-5-16-34)36-27-28-48-44(30-36)39-21-10-12-25-46(39)54(48)47-26-13-11-22-41(47)53-42-24-14-23-40-37-19-8-9-20-38(37)45(52(40)42)31-49(53)54/h33-53,55H,2-32H2,1H3
InChIKeyPNZUIZATQITHFT-UHFFFAOYSA-N
XLogP14.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.30
LogP ≤ 514.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane with MolForge

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Related Compounds

(2-methylcyclopropyl)cyclooctane
CID 19768877
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CID 171769247
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113
7-methyltricyclo[4.3.0.02,9]nonane
CID 152833936
1,3-dimethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 164599475
12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosane
CID 147420295
(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 168797194
heptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triacontane
CID 132990526
3,5,5',7'-tetramethylspiro[cyclohexane-1,9'-hexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosane]
CID 168816168
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
1-(4-cyclohexyl-2-methylcyclopentyl)-3-methylcyclononane
CID 58552161
(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 91056108

Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane?
The IUPAC name of 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane (CID 126712782) is 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane.
What is the SMILES notation for 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane?
The canonical SMILES for 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane is CC1CC(C2CCC3C(C2)C2CCCCC2C32C3CCCCC3C3C4CCCC5C6CCCCC6C(CC32)C54)NC(C2CCCCC2)CC1C1CCCCC1.
What is the InChIKey of 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane?
The InChIKey is PNZUIZATQITHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87N/c1-33-29-50(55-51(35-17-6-3-7-18-35)32-43(33)34-15-4-2-5-16-34)36-27-28-48-44(30-36)39-21-10-12-25-46(39)54(48)47-26-13-11-22-41(47)53-42-24-14-23-40-37-19-8-9-20-38(37)45(52(40)42)31-49(53)54/h33-53,55H,2-32H2,1H3.
What are the key properties of 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane?
2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane has a molecular weight of 750.30 g/mol, XLogP of 14.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclohexyl-5-methyl-7-spiro[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosane]-3-ylazepane is sourced from PubChem (CID 126712782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).