1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea

C136H192N8O12 — CID 24814721

IUPAC1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
SMILESCCCCCCC(CCCCCC)COc1ccc(NC(=O)Nc2cc3c(OCCCCC)c(c2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCCCCC)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)C3)cc1
InChIInChI=1S/C136H192N8O12/c1-11-21-31-41-55-103(56-42-32-22-12-2)97-151-125-75-67-117(68-76-125)137-133(145)141-121-89-109-85-113-93-123(143-135(147)139-119-71-79-127(80-72-119)153-99-105(59-45-35-25-15-5)60-46-36-26-16-6)95-115(131(113)155-101-107-63-49-39-50-64-107)87-111-91-122(142-134(146)138-118-69-77-126(78-70-118)152-98-104(57-43-33-23-13-3)58-44-34-24-14-4)92-112(130(111)150-84-54-30-20-10)88-116-96-124(94-114(132(116)156-102-108-65-51-40-52-66-108)86-110(90-121)129(109)149-83-53-29-19-9)144-136(148)140-120-73-81-128(82-74-120)154-100-106(61-47-37-27-17-7)62-48-38-28-18-8/h39-40,49-52,63-82,89-96,103-106H,11-38,41-48,53-62,83-88,97-102H2,1-10H3,(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148)
InChIKeySJSMPWDKHDMYGA-UHFFFAOYSA-N
MW2131.08 g/mol
LogP38.98
Rot. Bonds76

About 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea

1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea (PubChem CID 24814721) has the molecular formula C136H192N8O12 and a molecular weight of 2131.08 g/mol. Its IUPAC name is 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea.

Molecular Properties

Compound Name1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
PubChem CID24814721
Molecular FormulaC136H192N8O12
Molecular Weight2131.08 g/mol
Exact Mass2129.47
IUPAC Name1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
SMILESCCCCCCC(CCCCCC)COc1ccc(NC(=O)Nc2cc3c(OCCCCC)c(c2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCCCCC)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)C3)cc1
InChIInChI=1S/C136H192N8O12/c1-11-21-31-41-55-103(56-42-32-22-12-2)97-151-125-75-67-117(68-76-125)137-133(145)141-121-89-109-85-113-93-123(143-135(147)139-119-71-79-127(80-72-119)153-99-105(59-45-35-25-15-5)60-46-36-26-16-6)95-115(131(113)155-101-107-63-49-39-50-64-107)87-111-91-122(142-134(146)138-118-69-77-126(78-70-118)152-98-104(57-43-33-23-13-3)58-44-34-24-14-4)92-112(130(111)150-84-54-30-20-10)88-116-96-124(94-114(132(116)156-102-108-65-51-40-52-66-108)86-110(90-121)129(109)149-83-53-29-19-9)144-136(148)140-120-73-81-128(82-74-120)154-100-106(61-47-37-27-17-7)62-48-38-28-18-8/h39-40,49-52,63-82,89-96,103-106H,11-38,41-48,53-62,83-88,97-102H2,1-10H3,(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148)
InChIKeySJSMPWDKHDMYGA-UHFFFAOYSA-N
XLogP38.98
TPSA238.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds76
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.08
LogP ≤ 538.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?
The IUPAC name of 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea (CID 24814721) is 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea.
What is the SMILES notation for 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?
The canonical SMILES for 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea is CCCCCCC(CCCCCC)COc1ccc(NC(=O)Nc2cc3c(OCCCCC)c(c2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCCCCC)Cc2cc(NC(=O)Nc4ccc(OCC(CCCCCC)CCCCCC)cc4)cc(c2OCc2ccccc2)C3)cc1.
What is the InChIKey of 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?
The InChIKey is SJSMPWDKHDMYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H192N8O12/c1-11-21-31-41-55-103(56-42-32-22-12-2)97-151-125-75-67-117(68-76-125)137-133(145)141-121-89-109-85-113-93-123(143-135(147)139-119-71-79-127(80-72-119)153-99-105(59-45-35-25-15-5)60-46-36-26-16-6)95-115(131(113)155-101-107-63-49-39-50-64-107)87-111-91-122(142-134(146)138-118-69-77-126(78-70-118)152-98-104(57-43-33-23-13-3)58-44-34-24-14-4)92-112(130(111)150-84-54-30-20-10)88-116-96-124(94-114(132(116)156-102-108-65-51-40-52-66-108)86-110(90-121)129(109)149-83-53-29-19-9)144-136(148)140-120-73-81-128(82-74-120)154-100-106(61-47-37-27-17-7)62-48-38-28-18-8/h39-40,49-52,63-82,89-96,103-106H,11-38,41-48,53-62,83-88,97-102H2,1-10H3,(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148).
What are the key properties of 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?
1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea has a molecular weight of 2131.08 g/mol, XLogP of 38.98, 76 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea is sourced from PubChem (CID 24814721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).