About CID 135215643
CID 135215643 (PubChem CID 135215643) has the molecular formula C136H82N4S2
and a molecular weight of 1836.31 g/mol.
Molecular Properties
| Compound Name | CID 135215643 |
|---|
| PubChem CID | 135215643 |
|---|
| Molecular Formula | C136H82N4S2 |
|---|
| Molecular Weight | 1836.31 g/mol |
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| Exact Mass | 1834.60 |
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| IUPAC Name | — |
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| SMILES | C=C1/C=C\C2=C(Sc3ccccc31)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1cccc(-c3cccc(-c4cc(-c5ccc(-c6cccc(-c7ccc(-c8cc(-c9cccc%10c9-c9ccc%11c(sc%12ccccc%12%11)c9C%109c%10ccccc%10C%10(c%11ccccc%11-c%11ccccc%11%10)c%10ccccc%109)nc(-c9ccccc9)n8)cc7)c6)cc5)nc(-c5cccc6ccccc56)n4)c3)c12 |
|---|
| InChI | InChI=1S/C136H82N4S2/c1-82-66-75-105-126-95(47-30-63-119(126)136(130(105)142-124-64-25-11-40-93(82)124)116-60-23-19-56-112(116)134(113-57-20-24-61-117(113)136)108-52-15-9-44-98(108)99-45-10-16-53-109(99)134)91-38-28-39-92(79-91)122-80-120(138-132(139-122)102-48-29-35-85-32-5-6-41-94(85)102)86-71-67-83(68-72-86)89-36-27-37-90(78-89)84-69-73-87(74-70-84)121-81-123(140-131(137-121)88-33-3-2-4-34-88)103-49-31-62-118-127(103)104-77-76-101-100-46-12-26-65-125(100)141-129(101)128(104)135(118)114-58-21-17-54-110(114)133(111-55-18-22-59-115(111)135)106-50-13-7-42-96(106)97-43-8-14-51-107(97)133/h2-81H,1H2/b75-66- |
|---|
| InChIKey | SFIDAGFTUJRGSU-XHFWSEQBSA-N |
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| XLogP | 33.94 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 142 |
|---|
| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1836.31 |
| LogP ≤ 5 | 33.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of CID 135215643?
The IUPAC name of CID 135215643 (CID 135215643) is not available.
What is the SMILES notation for CID 135215643?
The canonical SMILES for CID 135215643 is C=C1/C=C\C2=C(Sc3ccccc31)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1cccc(-c3cccc(-c4cc(-c5ccc(-c6cccc(-c7ccc(-c8cc(-c9cccc%10c9-c9ccc%11c(sc%12ccccc%12%11)c9C%109c%10ccccc%10C%10(c%11ccccc%11-c%11ccccc%11%10)c%10ccccc%109)nc(-c9ccccc9)n8)cc7)c6)cc5)nc(-c5cccc6ccccc56)n4)c3)c12.
What is the InChIKey of CID 135215643?
The InChIKey is SFIDAGFTUJRGSU-XHFWSEQBSA-N. The full InChI is InChI=1S/C136H82N4S2/c1-82-66-75-105-126-95(47-30-63-119(126)136(130(105)142-124-64-25-11-40-93(82)124)116-60-23-19-56-112(116)134(113-57-20-24-61-117(113)136)108-52-15-9-44-98(108)99-45-10-16-53-109(99)134)91-38-28-39-92(79-91)122-80-120(138-132(139-122)102-48-29-35-85-32-5-6-41-94(85)102)86-71-67-83(68-72-86)89-36-27-37-90(78-89)84-69-73-87(74-70-84)121-81-123(140-131(137-121)88-33-3-2-4-34-88)103-49-31-62-118-127(103)104-77-76-101-100-46-12-26-65-125(100)141-129(101)128(104)135(118)114-58-21-17-54-110(114)133(111-55-18-22-59-115(111)135)106-50-13-7-42-96(106)97-43-8-14-51-107(97)133/h2-81H,1H2/b75-66-.
What are the key properties of CID 135215643?
CID 135215643 has a molecular weight of 1836.31 g/mol, XLogP of 33.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135215643 is sourced from PubChem (CID 135215643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).