CID 147557919

C101H127B4N9O22P2Si3 — CID 147557919

About CID 147557919

CID 147557919 (PubChem CID 147557919) has the molecular formula C101H127B4N9O22P2Si3 and a molecular weight of 2008.62 g/mol.

Molecular Properties

• Compound Name: CID 147557919
• PubChem CID: 147557919
• Molecular Formula: C101H127B4N9O22P2Si3
• Molecular Weight: 2008.62 g/mol
• Exact Mass: 2007.83
• IUPAC Name: —
• SMILES: CO[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@@H]5OC(CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](C)[C@H](P[B]B=O)C5N=[N+]=[N-])[C@H](C)C4OC(=O)c4ccccc4)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](P[B]B=O)C1N=[N+]=[N-]
• InChI: InChI=1S/C101H127B4N9O22P2Si3/c1-63-77(60-124-139(99(7,8)9,71-45-29-19-30-46-71)72-47-31-20-32-48-72)127-97(83(110-113-107)91(63)137-104-102-118)133-86-65(3)88(132-93(117)70-43-27-18-28-44-70)98(131-78(86)58-121-67(5)115)134-85-64(2)82(109-112-106)96(130-80(85)61-125-140(100(10,11)12,73-49-33-21-34-50-73)74-51-35-22-36-52-74)135-89-79(59-122-68(6)116)128-94(66(4)87(89)123-57-69-41-25-17-26-42-69)136-90-81(129-95(120-16)84(111-114-108)92(90)138-105-103-119)62-126-141(101(13,14)15,75-53-37-23-38-54-75)76-55-39-24-40-56-76/h17-56,63-66,77-92,94-98,137-138H,57-62H2,1-16H3/t63-,64?,65+,66?,77?,78?,79?,80?,81?,82?,83?,84?,85+,86+,87+,88?,89-,90-,91+,92-,94+,95-,96+,97+,98+/m1/s1
• InChIKey: YMZOAIFRKYCUTH-CNHLQEEPSA-N
• XLogP: 14.31
• TPSA: 388.54 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.62
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 147557919?

The IUPAC name of CID 147557919 (CID 147557919) is not available.

What is the SMILES notation for CID 147557919?

The canonical SMILES for CID 147557919 is CO[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4OC(COC(C)=O)[C@@H](O[C@@H]5OC(CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](C)[C@H](P[B]B=O)C5N=[N+]=[N-])[C@H](C)C4OC(=O)c4ccccc4)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](P[B]B=O)C1N=[N+]=[N-].

What is the InChIKey of CID 147557919?

The InChIKey is YMZOAIFRKYCUTH-CNHLQEEPSA-N. The full InChI is InChI=1S/C101H127B4N9O22P2Si3/c1-63-77(60-124-139(99(7,8)9,71-45-29-19-30-46-71)72-47-31-20-32-48-72)127-97(83(110-113-107)91(63)137-104-102-118)133-86-65(3)88(132-93(117)70-43-27-18-28-44-70)98(131-78(86)58-121-67(5)115)134-85-64(2)82(109-112-106)96(130-80(85)61-125-140(100(10,11)12,73-49-33-21-34-50-73)74-51-35-22-36-52-74)135-89-79(59-122-68(6)116)128-94(66(4)87(89)123-57-69-41-25-17-26-42-69)136-90-81(129-95(120-16)84(111-114-108)92(90)138-105-103-119)62-126-141(101(13,14)15,75-53-37-23-38-54-75)76-55-39-24-40-56-76/h17-56,63-66,77-92,94-98,137-138H,57-62H2,1-16H3/t63-,64?,65+,66?,77?,78?,79?,80?,81?,82?,83?,84?,85+,86+,87+,88?,89-,90-,91+,92-,94+,95-,96+,97+,98+/m1/s1.

What are the key properties of CID 147557919?

CID 147557919 has a molecular weight of 2008.62 g/mol, XLogP of 14.31, 42 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 147557919 is sourced from PubChem (CID 147557919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).