[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone

C138H186N18O6 — CID 139844776

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CC3)cc2)nc1
InChIInChI=1S/C138H186N18O6/c1-7-13-19-25-31-37-43-49-55-109-97-139-127(140-98-109)115-61-73-121(74-62-115)133(157)151-85-87-152(134(158)122-75-63-116(64-76-122)128-141-99-110(100-142-128)56-50-44-38-32-26-20-14-8-2)89-91-154(136(160)124-79-67-118(68-80-124)130-145-103-112(104-146-130)58-52-46-40-34-28-22-16-10-4)93-95-156(138(162)126-83-71-120(72-84-126)132-149-107-114(108-150-132)60-54-48-42-36-30-24-18-12-6)96-94-155(137(161)125-81-69-119(70-82-125)131-147-105-113(106-148-131)59-53-47-41-35-29-23-17-11-5)92-90-153(88-86-151)135(159)123-77-65-117(66-78-123)129-143-101-111(102-144-129)57-51-45-39-33-27-21-15-9-3/h61-84,97-108H,7-60,85-96H2,1-6H3
InChIKeyWBXYNZOOJMEGJO-UHFFFAOYSA-N
MW2193.13 g/mol
LogP31.70
Rot. Bonds66

About [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone

[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone (PubChem CID 139844776) has the molecular formula C138H186N18O6 and a molecular weight of 2193.13 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone
PubChem CID139844776
Molecular FormulaC138H186N18O6
Molecular Weight2193.13 g/mol
Exact Mass2191.48
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CC3)cc2)nc1
InChIInChI=1S/C138H186N18O6/c1-7-13-19-25-31-37-43-49-55-109-97-139-127(140-98-109)115-61-73-121(74-62-115)133(157)151-85-87-152(134(158)122-75-63-116(64-76-122)128-141-99-110(100-142-128)56-50-44-38-32-26-20-14-8-2)89-91-154(136(160)124-79-67-118(68-80-124)130-145-103-112(104-146-130)58-52-46-40-34-28-22-16-10-4)93-95-156(138(162)126-83-71-120(72-84-126)132-149-107-114(108-150-132)60-54-48-42-36-30-24-18-12-6)96-94-155(137(161)125-81-69-119(70-82-125)131-147-105-113(106-148-131)59-53-47-41-35-29-23-17-11-5)92-90-153(88-86-151)135(159)123-77-65-117(66-78-123)129-143-101-111(102-144-129)57-51-45-39-33-27-21-15-9-3/h61-84,97-108H,7-60,85-96H2,1-6H3
InChIKeyWBXYNZOOJMEGJO-UHFFFAOYSA-N
XLogP31.70
TPSA276.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds66
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.13
LogP ≤ 531.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone with MolForge

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Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
morpholin-4-yl-[4-(5-pentyl-2-pyridinyl)phenyl]methanone
CID 5104728
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone (CID 139844776) is [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone is CCCCCCCCCCc1cnc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CCN(C(=O)c4ccc(-c5ncc(CCCCCCCCCC)cn5)cc4)CC3)cc2)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone?
The InChIKey is WBXYNZOOJMEGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H186N18O6/c1-7-13-19-25-31-37-43-49-55-109-97-139-127(140-98-109)115-61-73-121(74-62-115)133(157)151-85-87-152(134(158)122-75-63-116(64-76-122)128-141-99-110(100-142-128)56-50-44-38-32-26-20-14-8-2)89-91-154(136(160)124-79-67-118(68-80-124)130-145-103-112(104-146-130)58-52-46-40-34-28-22-16-10-4)93-95-156(138(162)126-83-71-120(72-84-126)132-149-107-114(108-150-132)60-54-48-42-36-30-24-18-12-6)96-94-155(137(161)125-81-69-119(70-82-125)131-147-105-113(106-148-131)59-53-47-41-35-29-23-17-11-5)92-90-153(88-86-151)135(159)123-77-65-117(66-78-123)129-143-101-111(102-144-129)57-51-45-39-33-27-21-15-9-3/h61-84,97-108H,7-60,85-96H2,1-6H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone?
[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone has a molecular weight of 2193.13 g/mol, XLogP of 31.70, 66 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone is sourced from PubChem (CID 139844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).