8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane

C56H94N8 — CID 140888942

IUPAC8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane
SMILESC1CCC2C(C1)C1CC(N3C4CCCCC4C4CCCCC43)CCC1N2C1CCC(C2CC(N3C4CCNCC4C4CNCCC43)CC(N3C4CCNCC4C4CNCCC43)C2)CC1
InChIInChI=1S/C56H94N8/c1-4-10-49-41(7-1)42-8-2-5-11-50(42)62(49)38-17-18-52-44(30-38)43-9-3-6-12-51(43)61(52)37-15-13-35(14-16-37)36-27-39(63-53-19-23-57-31-45(53)46-32-58-24-20-54(46)63)29-40(28-36)64-55-21-25-59-33-47(55)48-34-60-26-22-56(48)64/h35-60H,1-34H2
InChIKeyMQGKNWPSDMNMTH-UHFFFAOYSA-N
MW879.42 g/mol
LogP7.47
Rot. Bonds5

About 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane

8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane (PubChem CID 140888942) has the molecular formula C56H94N8 and a molecular weight of 879.42 g/mol. Its IUPAC name is 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane
PubChem CID140888942
Molecular FormulaC56H94N8
Molecular Weight879.42 g/mol
Exact Mass878.76
IUPAC Name8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane
SMILESC1CCC2C(C1)C1CC(N3C4CCCCC4C4CCCCC43)CCC1N2C1CCC(C2CC(N3C4CCNCC4C4CNCCC43)CC(N3C4CCNCC4C4CNCCC43)C2)CC1
InChIInChI=1S/C56H94N8/c1-4-10-49-41(7-1)42-8-2-5-11-50(42)62(49)38-17-18-52-44(30-38)43-9-3-6-12-51(43)61(52)37-15-13-35(14-16-37)36-27-39(63-53-19-23-57-31-45(53)46-32-58-24-20-54(46)63)29-40(28-36)64-55-21-25-59-33-47(55)48-34-60-26-22-56(48)64/h35-60H,1-34H2
InChIKeyMQGKNWPSDMNMTH-UHFFFAOYSA-N
XLogP7.47
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.42
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane with MolForge

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Related Compounds

5,6,7,8-Tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 54218452
5,14,23,32-Tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 90950718
5,14,23,32-Tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91204529
5,14,23,32-Tetrakis(3-methylpiperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91488932
6,15,24,33,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91587273
2,11,15,24,28,37,41,45,53,54,55,56-Dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane
CID 123657617
8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-Dodecahydrocarbazol-9-yl)-5-[4-[3,5-bis(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 140888482
5,12-Bis[1-(5-cyclohexylpiperazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-1,2,3,4,4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-octadecahydroindolo[3,2-c]carbazole
CID 140888499
9-[4-[3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexyl]-3-N,3-N,6-N,6-N-tetracyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888500
N,N-dicyclohexyl-5-[4-[6-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]piperidin-2-yl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888511
5-[4-[3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888513
N,N-dicyclohexyl-5-[4-[3-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]piperazin-2-yl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888523

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane (CID 140888942) is 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane is C1CCC2C(C1)C1CC(N3C4CCCCC4C4CCCCC43)CCC1N2C1CCC(C2CC(N3C4CCNCC4C4CNCCC43)CC(N3C4CCNCC4C4CNCCC43)C2)CC1.
What is the InChIKey of 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane?
The InChIKey is MQGKNWPSDMNMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94N8/c1-4-10-49-41(7-1)42-8-2-5-11-50(42)62(49)38-17-18-52-44(30-38)43-9-3-6-12-51(43)61(52)37-15-13-35(14-16-37)36-27-39(63-53-19-23-57-31-45(53)46-32-58-24-20-54(46)63)29-40(28-36)64-55-21-25-59-33-47(55)48-34-60-26-22-56(48)64/h35-60H,1-34H2.
What are the key properties of 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane?
8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane has a molecular weight of 879.42 g/mol, XLogP of 7.47, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 140888942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).