About CID 139435431
CID 139435431 (PubChem CID 139435431) has the molecular formula C138H62N34
and a molecular weight of 2196.25 g/mol.
Molecular Properties
| Compound Name | CID 139435431 |
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| PubChem CID | 139435431 |
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| Molecular Formula | C138H62N34 |
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| Molecular Weight | 2196.25 g/mol |
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| Exact Mass | 2194.59 |
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| IUPAC Name | — |
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| SMILES | c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5c(nc43)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3nc7nc8c9ccc(-c%10cccc%11cccnc%10%11)nc9c9nc(-c%10cccc%11cccnc%10%11)ccc9c8nc7nc63)c3nc6c7ccc8nc7c7nc(ccc7c6nc53)c3cccc5ccc(nc53)c3ccc5cccc8c5n3)c3nc5c6ccc7nc6c6nc(ccc6c5nc43)c3cccc4ccc(nc43)c3ccc4cccc7c4n3)cccc2c1 |
|---|
| InChI | InChI=1S/C138H62N34/c1-13-61-21-9-57-139-97(61)69(25-1)85-49-37-77-105(143-85)106-78(38-50-86(144-106)70-26-2-14-62-22-10-58-140-98(62)70)114-113(77)155-123-125(159-114)133-168-131(123)166-129-121-122(157-116-80-40-54-90-74-30-6-18-66-34-46-94(152-102(66)74)93-45-33-65-17-5-29-73(101(65)151-93)89-53-39-79(115(116)156-121)107(147-89)108(80)148-90)130(165-129)167-132-124-126(160-118-82-42-56-92-76-32-8-20-68-36-48-96(154-104(68)76)95-47-35-67-19-7-31-75(103(67)153-95)91-55-41-81(117(118)158-124)109(149-91)110(82)150-92)134(169-132)171-136-128-127(135(170-133)172-136)163-137-138(164-128)162-120-84-44-52-88(72-28-4-16-64-24-12-60-142-100(64)72)146-112(84)111-83(119(120)161-137)43-51-87(145-111)71-27-3-15-63-23-11-59-141-99(63)71/h1-60H,(H2,165,166,167,168,169,170,171,172)/b89-73-,90-74-,91-75-,92-76-,94-93-,96-95- |
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| InChIKey | AXOLWEMCEJTIEH-IMXZYMOXSA-N |
|---|
| XLogP | 29.04 |
|---|
| TPSA | 444.06 Ų |
|---|
| H-Bond Donors | 2 |
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| H-Bond Acceptors | 32 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2196.25 |
| LogP ≤ 5 | 29.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139435431?
The IUPAC name of CID 139435431 (CID 139435431) is not available.
What is the SMILES notation for CID 139435431?
The canonical SMILES for CID 139435431 is c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5c(nc43)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3nc7nc8c9ccc(-c%10cccc%11cccnc%10%11)nc9c9nc(-c%10cccc%11cccnc%10%11)ccc9c8nc7nc63)c3nc6c7ccc8nc7c7nc(ccc7c6nc53)c3cccc5ccc(nc53)c3ccc5cccc8c5n3)c3nc5c6ccc7nc6c6nc(ccc6c5nc43)c3cccc4ccc(nc43)c3ccc4cccc7c4n3)cccc2c1.
What is the InChIKey of CID 139435431?
The InChIKey is AXOLWEMCEJTIEH-IMXZYMOXSA-N. The full InChI is InChI=1S/C138H62N34/c1-13-61-21-9-57-139-97(61)69(25-1)85-49-37-77-105(143-85)106-78(38-50-86(144-106)70-26-2-14-62-22-10-58-140-98(62)70)114-113(77)155-123-125(159-114)133-168-131(123)166-129-121-122(157-116-80-40-54-90-74-30-6-18-66-34-46-94(152-102(66)74)93-45-33-65-17-5-29-73(101(65)151-93)89-53-39-79(115(116)156-121)107(147-89)108(80)148-90)130(165-129)167-132-124-126(160-118-82-42-56-92-76-32-8-20-68-36-48-96(154-104(68)76)95-47-35-67-19-7-31-75(103(67)153-95)91-55-41-81(117(118)158-124)109(149-91)110(82)150-92)134(169-132)171-136-128-127(135(170-133)172-136)163-137-138(164-128)162-120-84-44-52-88(72-28-4-16-64-24-12-60-142-100(64)72)146-112(84)111-83(119(120)161-137)43-51-87(145-111)71-27-3-15-63-23-11-59-141-99(63)71/h1-60H,(H2,165,166,167,168,169,170,171,172)/b89-73-,90-74-,91-75-,92-76-,94-93-,96-95-.
What are the key properties of CID 139435431?
CID 139435431 has a molecular weight of 2196.25 g/mol, XLogP of 29.04, 4 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139435431 is sourced from PubChem (CID 139435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).