CID 175634978

C92H136FN12O37Si — CID 175634978

About CID 175634978

CID 175634978 (PubChem CID 175634978) has the molecular formula C92H136FN12O37Si and a molecular weight of 2049.23 g/mol.

Molecular Properties

• Compound Name: CID 175634978
• PubChem CID: 175634978
• Molecular Formula: C92H136FN12O37Si
• Molecular Weight: 2049.23 g/mol
• Exact Mass: 2047.89
• IUPAC Name: —
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)[C@@H](C)[Si]
• InChI: InChI=1S/C92H136FN12O37Si/c1-47(2)78(87(129)100-65(12-10-23-96-90(94)132)84(126)97-51-16-14-50(15-17-51)33-142-91(133)101-63-19-18-58-48(3)62(93)26-66-76(58)77(63)59-28-105-67(79(59)99-66)25-61-60(88(105)130)45-141-89(131)92(61,134)49(4)143)102-85(127)64(98-73(119)13-6-5-9-24-104-74(120)20-21-75(104)121)11-7-8-22-95-86(128)72(118)46-140-44-57(113)43-139-42-56(112)41-138-40-55(111)39-137-38-54(110)37-136-36-53(109)35-135-34-52(108)27-103(29-68(114)80(122)82(124)70(116)31-106)30-69(115)81(123)83(125)71(117)32-107/h14-17,20-21,25-26,47,49,52-57,63-65,68-72,78,80-83,106-118,122-125,134H,5-13,18-19,22-24,27-46H2,1-4H3,(H,95,128)(H,97,126)(H,98,119)(H,100,129)(H,101,133)(H,102,127)(H3,94,96,132)/t49-,52?,53?,54?,55?,56?,57?,63+,64+,65+,68+,69+,70-,71-,72?,78+,80-,81-,82-,83-,92+/m1/s1
• InChIKey: HCJQCHITHLKXKU-CKQVYHAASA-N
• XLogP: -7.92
• TPSA: 760.28 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 40
• Rotatable Bonds: 66
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.23
LogP ≤ 5	-7.92
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 175634978?

The IUPAC name of CID 175634978 (CID 175634978) is not available.

What is the SMILES notation for CID 175634978?

The canonical SMILES for CID 175634978 is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)[C@@H](C)[Si].

What is the InChIKey of CID 175634978?

The InChIKey is HCJQCHITHLKXKU-CKQVYHAASA-N. The full InChI is InChI=1S/C92H136FN12O37Si/c1-47(2)78(87(129)100-65(12-10-23-96-90(94)132)84(126)97-51-16-14-50(15-17-51)33-142-91(133)101-63-19-18-58-48(3)62(93)26-66-76(58)77(63)59-28-105-67(79(59)99-66)25-61-60(88(105)130)45-141-89(131)92(61,134)49(4)143)102-85(127)64(98-73(119)13-6-5-9-24-104-74(120)20-21-75(104)121)11-7-8-22-95-86(128)72(118)46-140-44-57(113)43-139-42-56(112)41-138-40-55(111)39-137-38-54(110)37-136-36-53(109)35-135-34-52(108)27-103(29-68(114)80(122)82(124)70(116)31-106)30-69(115)81(123)83(125)71(117)32-107/h14-17,20-21,25-26,47,49,52-57,63-65,68-72,78,80-83,106-118,122-125,134H,5-13,18-19,22-24,27-46H2,1-4H3,(H,95,128)(H,97,126)(H,98,119)(H,100,129)(H,101,133)(H,102,127)(H3,94,96,132)/t49-,52?,53?,54?,55?,56?,57?,63+,64+,65+,68+,69+,70-,71-,72?,78+,80-,81-,82-,83-,92+/m1/s1.

What are the key properties of CID 175634978?

CID 175634978 has a molecular weight of 2049.23 g/mol, XLogP of -7.92, 66 rotatable bonds, 26 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175634978 is sourced from PubChem (CID 175634978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).