N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide

C117H201N3O12 — CID 74975190

IUPACN-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide

SMILESCC(C)CCCC(C)CCOc1cc(C(=O)Nc2cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)c2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C

InChIInChI=1S/C117H201N3O12/c1-82(2)37-28-46-91(19)55-64-124-106-73-100(74-107(125-65-56-92(20)47-29-38-83(3)4)112(106)130-70-61-97(25)52-34-43-88(13)14)115(121)118-103-79-104(119-116(122)101-75-108(126-66-57-93(21)48-30-39-84(5)6)113(131-71-62-98(26)53-35-44-89(15)16)109(76-101)127-67-58-94(22)49-31-40-85(7)8)81-105(80-103)120-117(123)102-77-110(128-68-59-95(23)50-32-41-86(9)10)114(132-72-63-99(27)54-36-45-90(17)18)111(78-102)129-69-60-96(24)51-33-42-87(11)12/h73-99H,28-72H2,1-27H3,(H,118,121)(H,119,122)(H,120,123)

InChIKeyFFZHMVRFMFNBCM-UHFFFAOYSA-N

MW1841.90 g/mol

LogP34.53

Rot. Bonds78

About N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide

N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide (PubChem CID 74975190) has the molecular formula C117H201N3O12 and a molecular weight of 1841.90 g/mol. Its IUPAC name is N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide.

Molecular Properties

Compound Name	N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
PubChem CID	74975190
Molecular Formula	C117H201N3O12
Molecular Weight	1841.90 g/mol
Exact Mass	1840.52
IUPAC Name	N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
SMILES	CC(C)CCCC(C)CCOc1cc(C(=O)Nc2cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)c2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChI	InChI=1S/C117H201N3O12/c1-82(2)37-28-46-91(19)55-64-124-106-73-100(74-107(125-65-56-92(20)47-29-38-83(3)4)112(106)130-70-61-97(25)52-34-43-88(13)14)115(121)118-103-79-104(119-116(122)101-75-108(126-66-57-93(21)48-30-39-84(5)6)113(131-71-62-98(26)53-35-44-89(15)16)109(76-101)127-67-58-94(22)49-31-40-85(7)8)81-105(80-103)120-117(123)102-77-110(128-68-59-95(23)50-32-41-86(9)10)114(132-72-63-99(27)54-36-45-90(17)18)111(78-102)129-69-60-96(24)51-33-42-87(11)12/h73-99H,28-72H2,1-27H3,(H,118,121)(H,119,122)(H,120,123)
InChIKey	FFZHMVRFMFNBCM-UHFFFAOYSA-N
XLogP	34.53
TPSA	170.37 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	78
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.90
LogP ≤ 5	34.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide?

The IUPAC name of N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide (CID 74975190) is N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide.

What is the SMILES notation for N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide?

The canonical SMILES for N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide is CC(C)CCCC(C)CCOc1cc(C(=O)Nc2cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)cc(NC(=O)c3cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3)c2)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C.

What is the InChIKey of N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide?

The InChIKey is FFZHMVRFMFNBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H201N3O12/c1-82(2)37-28-46-91(19)55-64-124-106-73-100(74-107(125-65-56-92(20)47-29-38-83(3)4)112(106)130-70-61-97(25)52-34-43-88(13)14)115(121)118-103-79-104(119-116(122)101-75-108(126-66-57-93(21)48-30-39-84(5)6)113(131-71-62-98(26)53-35-44-89(15)16)109(76-101)127-67-58-94(22)49-31-40-85(7)8)81-105(80-103)120-117(123)102-77-110(128-68-59-95(23)50-32-41-86(9)10)114(132-72-63-99(27)54-36-45-90(17)18)111(78-102)129-69-60-96(24)51-33-42-87(11)12/h73-99H,28-72H2,1-27H3,(H,118,121)(H,119,122)(H,120,123).

What are the key properties of N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide?

N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide has a molecular weight of 1841.90 g/mol, XLogP of 34.53, 78 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide is sourced from PubChem (CID 74975190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).