5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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

C144H248N8 — CID 173227007

IUPAC5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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
SMILESC1CCC(CC2C(CC3CCCCC3)C(CC3CCCCC3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C74)C4C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C64)C4C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C54)C3C2CC2CCCCC2)CC1
InChIInChI=1S/C144H248N8/c1-17-49-97(50-18-1)81-113-114(82-98-51-19-2-20-52-98)122(90-106-67-35-10-36-68-106)130-129(121(113)89-105-65-33-9-34-66-105)137-145-138(130)150-140-133-125(93-109-73-41-13-42-74-109)117(85-101-57-25-5-26-58-101)118(86-102-59-27-6-28-60-102)126(94-110-75-43-14-44-76-110)134(133)142(147-140)152-144-136-128(96-112-79-47-16-48-80-112)120(88-104-63-31-8-32-64-104)119(87-103-61-29-7-30-62-103)127(95-111-77-45-15-46-78-111)135(136)143(148-144)151-141-132-124(92-108-71-39-12-40-72-108)116(84-100-55-23-4-24-56-100)115(83-99-53-21-3-22-54-99)123(131(132)139(146-141)149-137)91-107-69-37-11-38-70-107/h97-152H,1-96H2
InChIKeyIKDZUBZMHQGMCH-UHFFFAOYSA-N
MW2091.62 g/mol
LogP37.75
Rot. Bonds32

About 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 (PubChem CID 173227007) has the molecular formula C144H248N8 and a molecular weight of 2091.62 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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.

Molecular Properties

Compound Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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
PubChem CID173227007
Molecular FormulaC144H248N8
Molecular Weight2091.62 g/mol
Exact Mass2089.97
IUPAC Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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
SMILESC1CCC(CC2C(CC3CCCCC3)C(CC3CCCCC3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C74)C4C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C64)C4C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C54)C3C2CC2CCCCC2)CC1
InChIInChI=1S/C144H248N8/c1-17-49-97(50-18-1)81-113-114(82-98-51-19-2-20-52-98)122(90-106-67-35-10-36-68-106)130-129(121(113)89-105-65-33-9-34-66-105)137-145-138(130)150-140-133-125(93-109-73-41-13-42-74-109)117(85-101-57-25-5-26-58-101)118(86-102-59-27-6-28-60-102)126(94-110-75-43-14-44-76-110)134(133)142(147-140)152-144-136-128(96-112-79-47-16-48-80-112)120(88-104-63-31-8-32-64-104)119(87-103-61-29-7-30-62-103)127(95-111-77-45-15-46-78-111)135(136)143(148-144)151-141-132-124(92-108-71-39-12-40-72-108)116(84-100-55-23-4-24-56-100)115(83-99-53-21-3-22-54-99)123(131(132)139(146-141)149-137)91-107-69-37-11-38-70-107/h97-152H,1-96H2
InChIKeyIKDZUBZMHQGMCH-UHFFFAOYSA-N
XLogP37.75
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.62
LogP ≤ 537.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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?
The IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 173227007) is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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.
What is the SMILES notation for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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?
The canonical SMILES for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 is C1CCC(CC2C(CC3CCCCC3)C(CC3CCCCC3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C(CC8CCCCC8)C74)C4C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C(CC7CCCCC7)C64)C4C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C(CC6CCCCC6)C54)C3C2CC2CCCCC2)CC1.
What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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?
The InChIKey is IKDZUBZMHQGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H248N8/c1-17-49-97(50-18-1)81-113-114(82-98-51-19-2-20-52-98)122(90-106-67-35-10-36-68-106)130-129(121(113)89-105-65-33-9-34-66-105)137-145-138(130)150-140-133-125(93-109-73-41-13-42-74-109)117(85-101-57-25-5-26-58-101)118(86-102-59-27-6-28-60-102)126(94-110-75-43-14-44-76-110)134(133)142(147-140)152-144-136-128(96-112-79-47-16-48-80-112)120(88-104-63-31-8-32-64-104)119(87-103-61-29-7-30-62-103)127(95-111-77-45-15-46-78-111)135(136)143(148-144)151-141-132-124(92-108-71-39-12-40-72-108)116(84-100-55-23-4-24-56-100)115(83-99-53-21-3-22-54-99)123(131(132)139(146-141)149-137)91-107-69-37-11-38-70-107/h97-152H,1-96H2.
What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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?
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 has a molecular weight of 2091.62 g/mol, XLogP of 37.75, 32 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexylmethyl)-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 is sourced from PubChem (CID 173227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).