CID 157107290

C168H137BIN6P — CID 157107290

About CID 157107290

CID 157107290 (PubChem CID 157107290) has the molecular formula C168H137BIN6P and a molecular weight of 2410.68 g/mol.

Molecular Properties

• Compound Name: CID 157107290
• PubChem CID: 157107290
• Molecular Formula: C168H137BIN6P
• Molecular Weight: 2410.68 g/mol
• Exact Mass: 2408.99
• IUPAC Name: —
• SMILES: C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[3H]P([B])I.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C51H50.C45H34N6.C38H30.C34H22.BHIP/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;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-3-2/h13-32H,7-12H2,1-6H3;1-30,37-38,40-41H;4-24H,1-3H3;1-22H;3H/i;;;;3T
• InChIKey: FZTYRLBTNWVQHT-FCCWIYFKSA-N
• XLogP: 44.90
• TPSA: 49.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2410.68
LogP ≤ 5	44.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 157107290?

The IUPAC name of CID 157107290 (CID 157107290) is not available.

What is the SMILES notation for CID 157107290?

The canonical SMILES for CID 157107290 is C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[3H]P([B])I.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1.

What is the InChIKey of CID 157107290?

The InChIKey is FZTYRLBTNWVQHT-FCCWIYFKSA-N. The full InChI is InChI=1S/C51H50.C45H34N6.C38H30.C34H22.BHIP/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;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-3-2/h13-32H,7-12H2,1-6H3;1-30,37-38,40-41H;4-24H,1-3H3;1-22H;3H/i;;;;3T.

What are the key properties of CID 157107290?

CID 157107290 has a molecular weight of 2410.68 g/mol, XLogP of 44.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157107290 is sourced from PubChem (CID 157107290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).