About CID 134915924
CID 134915924 (PubChem CID 134915924) has the molecular formula C232H352CuN16O16
and a molecular weight of 3685.01 g/mol.
Molecular Properties
| Compound Name | CID 134915924 |
|---|
| PubChem CID | 134915924 |
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| Molecular Formula | C232H352CuN16O16 |
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| Molecular Weight | 3685.01 g/mol |
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| Exact Mass | 3681.65 |
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| IUPAC Name | — |
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| SMILES | CCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4c(nc3c2cc1OCCCCCCCCCC)-c1nc-4nc2[n-]c(nc3nc(nc4[n-]c(n1)c1nc5c6cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc6c6cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc6c5nc41)-c1nc4c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc5c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc5c4nc1-3)c1nc3c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc4c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc4c3nc21.[Cu+2] |
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| InChI | InChI=1S/C232H352N16O16.Cu/c1-17-33-49-65-81-97-113-129-145-249-193-161-177-178-162-194(250-146-130-114-98-82-66-50-34-18-2)202(258-154-138-122-106-90-74-58-42-26-10)170-186(178)210-209(185(177)169-201(193)257-153-137-121-105-89-73-57-41-25-9)233-217-218(234-210)226-241-225(217)245-227-219-220(236-212-188-172-204(260-156-140-124-108-92-76-60-44-28-12)196(252-148-132-116-100-84-68-52-36-20-4)164-180(188)179-163-195(251-147-131-115-99-83-67-51-35-19-3)203(171-187(179)211(212)235-219)259-155-139-123-107-91-75-59-43-27-11)229(242-227)247-231-223-224(240-216-192-176-208(264-160-144-128-112-96-80-64-48-32-16)200(256-152-136-120-104-88-72-56-40-24-8)168-184(192)183-167-199(255-151-135-119-103-87-71-55-39-23-7)207(175-191(183)215(216)239-223)263-159-143-127-111-95-79-63-47-31-15)232(244-231)248-230-222-221(228(243-230)246-226)237-213-189-173-205(261-157-141-125-109-93-77-61-45-29-13)197(253-149-133-117-101-85-69-53-37-21-5)165-181(189)182-166-198(254-150-134-118-102-86-70-54-38-22-6)206(174-190(182)214(213)238-222)262-158-142-126-110-94-78-62-46-30-14;/h161-176H,17-160H2,1-16H3;/q-2;+2 |
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| InChIKey | DTAJVQSDIJOCBM-UHFFFAOYSA-N |
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| XLogP | 71.44 |
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| TPSA | 356.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 30 |
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| Rotatable Bonds | 160 |
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| Heavy Atoms | 265 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3685.01 |
| LogP ≤ 5 | 71.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 134915924?
The IUPAC name of CID 134915924 (CID 134915924) is not available.
What is the SMILES notation for CID 134915924?
The canonical SMILES for CID 134915924 is CCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4c(nc3c2cc1OCCCCCCCCCC)-c1nc-4nc2[n-]c(nc3nc(nc4[n-]c(n1)c1nc5c6cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc6c6cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc6c5nc41)-c1nc4c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc5c5cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc5c4nc1-3)c1nc3c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc4c4cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc4c3nc21.[Cu+2].
What is the InChIKey of CID 134915924?
The InChIKey is DTAJVQSDIJOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C232H352N16O16.Cu/c1-17-33-49-65-81-97-113-129-145-249-193-161-177-178-162-194(250-146-130-114-98-82-66-50-34-18-2)202(258-154-138-122-106-90-74-58-42-26-10)170-186(178)210-209(185(177)169-201(193)257-153-137-121-105-89-73-57-41-25-9)233-217-218(234-210)226-241-225(217)245-227-219-220(236-212-188-172-204(260-156-140-124-108-92-76-60-44-28-12)196(252-148-132-116-100-84-68-52-36-20-4)164-180(188)179-163-195(251-147-131-115-99-83-67-51-35-19-3)203(171-187(179)211(212)235-219)259-155-139-123-107-91-75-59-43-27-11)229(242-227)247-231-223-224(240-216-192-176-208(264-160-144-128-112-96-80-64-48-32-16)200(256-152-136-120-104-88-72-56-40-24-8)168-184(192)183-167-199(255-151-135-119-103-87-71-55-39-23-7)207(175-191(183)215(216)239-223)263-159-143-127-111-95-79-63-47-31-15)232(244-231)248-230-222-221(228(243-230)246-226)237-213-189-173-205(261-157-141-125-109-93-77-61-45-29-13)197(253-149-133-117-101-85-69-53-37-21-5)165-181(189)182-166-198(254-150-134-118-102-86-70-54-38-22-6)206(174-190(182)214(213)238-222)262-158-142-126-110-94-78-62-46-30-14;/h161-176H,17-160H2,1-16H3;/q-2;+2.
What are the key properties of CID 134915924?
CID 134915924 has a molecular weight of 3685.01 g/mol, XLogP of 71.44, 160 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134915924 is sourced from PubChem (CID 134915924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).