CID 159511758

C104H60ClN8+ — CID 159511758

About CID 159511758

CID 159511758 (PubChem CID 159511758) has the molecular formula C104H60ClN8+ and a molecular weight of 1457.13 g/mol.

Molecular Properties

• Compound Name: CID 159511758
• PubChem CID: 159511758
• Molecular Formula: C104H60ClN8+
• Molecular Weight: 1457.13 g/mol
• Exact Mass: 1455.46
• IUPAC Name: —
• SMILES: Clc1nc(-c2ccccc2)c2ccccc2n1.[C+]1=Cc2c(c3c4cccc5c6cccc7c8c(cc(c(cc3n2-c2ccccc2)c54)c67)[nH]c2ccccc28)C=C1.c1ccc(-c2nc(-n3c4ccccc4c4c5cccc6c7cccc8c7c(cc7c8c8ccccc8n7-c7ccccc7)c(cc43)c65)nc3ccccc23)cc1
• InChI: InChI=1S/C52H30N4.C38H21N2.C14H9ClN2/c1-3-15-31(16-4-1)51-35-19-7-10-26-42(35)53-52(54-51)56-44-28-12-9-21-37(44)50-39-25-14-23-34-33-22-13-24-38-47(33)40(41(48(34)39)30-46(50)56)29-45-49(38)36-20-8-11-27-43(36)55(45)32-17-5-2-6-18-32;1-2-10-22(11-3-1)40-33-19-7-5-13-26(33)38-28-17-9-15-24-23-14-8-16-27-35(23)29(30(36(24)28)21-34(38)40)20-32-37(27)25-12-4-6-18-31(25)39-32;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-30H;1-6,8-21,39H;1-9H/q;+1
• InChIKey: MARPCYOUFHFHJX-UHFFFAOYSA-N
• XLogP: 27.65
• TPSA: 82.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1457.13
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159511758?

The IUPAC name of CID 159511758 (CID 159511758) is not available.

What is the SMILES notation for CID 159511758?

The canonical SMILES for CID 159511758 is Clc1nc(-c2ccccc2)c2ccccc2n1.[C+]1=Cc2c(c3c4cccc5c6cccc7c8c(cc(c(cc3n2-c2ccccc2)c54)c67)[nH]c2ccccc28)C=C1.c1ccc(-c2nc(-n3c4ccccc4c4c5cccc6c7cccc8c7c(cc7c8c8ccccc8n7-c7ccccc7)c(cc43)c65)nc3ccccc23)cc1.

What is the InChIKey of CID 159511758?

The InChIKey is MARPCYOUFHFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4.C38H21N2.C14H9ClN2/c1-3-15-31(16-4-1)51-35-19-7-10-26-42(35)53-52(54-51)56-44-28-12-9-21-37(44)50-39-25-14-23-34-33-22-13-24-38-47(33)40(41(48(34)39)30-46(50)56)29-45-49(38)36-20-8-11-27-43(36)55(45)32-17-5-2-6-18-32;1-2-10-22(11-3-1)40-33-19-7-5-13-26(33)38-28-17-9-15-24-23-14-8-16-27-35(23)29(30(36(24)28)21-34(38)40)20-32-37(27)25-12-4-6-18-31(25)39-32;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-30H;1-6,8-21,39H;1-9H/q;+1;.

What are the key properties of CID 159511758?

CID 159511758 has a molecular weight of 1457.13 g/mol, XLogP of 27.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159511758 is sourced from PubChem (CID 159511758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).