CID 157215473

C150H136BIKN7P2V — CID 157215473

About CID 157215473

CID 157215473 (PubChem CID 157215473) has the molecular formula C150H136BIKN7P2V and a molecular weight of 2328.50 g/mol.

Molecular Properties

• Compound Name: CID 157215473
• PubChem CID: 157215473
• Molecular Formula: C150H136BIKN7P2V
• Molecular Weight: 2328.50 g/mol
• Exact Mass: 2326.86
• IUPAC Name: —
• SMILES: C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(C4=NC5C=CC=CC5N4c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC(C)n1c2ccccc2c2ccccc21.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[3H]P([B])I.[K+].[PH2-].[V]
• InChI: InChI=1S/C51H50.C45H36N6.C38H30.C16H17N.BHIP.K.H2P.V/c1-7-49(8-2)43-19-15-13-17-37(43)39-25-21-33(29-45(39)49)35-23-27-41-42-28-24-36(32-48(42)51(11-5,12-6)47(41)31-35)34-22-26-40-38-18-14-16-20-44(38)50(9-3,10-4)46(40)30-34;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-2;;;/h13-32H,7-12H2,1-6H3;1-30,37-42H;4-24H,1-3H3;4-12H,3H2,1-2H3;3H;;1H2;/q;;;;;+1;-1;/i;;;;3T
• InChIKey: ZDHIARYOLZJSNM-ONGILQOHSA-N
• XLogP: 36.48
• TPSA: 51.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2328.50
LogP ≤ 5	36.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157215473?

The IUPAC name of CID 157215473 (CID 157215473) is not available.

What is the SMILES notation for CID 157215473?

The canonical SMILES for CID 157215473 is C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(C4=NC5C=CC=CC5N4c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC(C)n1c2ccccc2c2ccccc21.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[3H]P([B])I.[K+].[PH2-].[V].

What is the InChIKey of CID 157215473?

The InChIKey is ZDHIARYOLZJSNM-ONGILQOHSA-N. The full InChI is InChI=1S/C51H50.C45H36N6.C38H30.C16H17N.BHIP.K.H2P.V/c1-7-49(8-2)43-19-15-13-17-37(43)39-25-21-33(29-45(39)49)35-23-27-41-42-28-24-36(32-48(42)51(11-5,12-6)47(41)31-35)34-22-26-40-38-18-14-16-20-44(38)50(9-3,10-4)46(40)30-34;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-2;;;/h13-32H,7-12H2,1-6H3;1-30,37-42H;4-24H,1-3H3;4-12H,3H2,1-2H3;3H;;1H2;/q;;;;;+1;-1;/i;;;;3T;;;.

What are the key properties of CID 157215473?

CID 157215473 has a molecular weight of 2328.50 g/mol, XLogP of 36.48, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157215473 is sourced from PubChem (CID 157215473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).