CID 158568558

C191H116N8 — CID 158568558

About CID 158568558

CID 158568558 (PubChem CID 158568558) has the molecular formula C191H116N8 and a molecular weight of 2523.08 g/mol.

Molecular Properties

• Compound Name: CID 158568558
• PubChem CID: 158568558
• Molecular Formula: C191H116N8
• Molecular Weight: 2523.08 g/mol
• Exact Mass: 2520.93
• IUPAC Name: —
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c2)cc1.c1ccc(-c2cc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc3ccccc23)cc1
• InChI: InChI=1S/C65H40N2.C64H39N3.C62H37N3/c1-3-19-41(20-4-1)44-39-58(43-22-5-2-6-23-43)66-60(40-44)67-59-38-37-57-61(62(59)49-36-35-42-21-7-8-24-45(42)63(49)67)48-27-11-14-30-52(48)65(57)55-33-17-15-31-53(55)64(54-32-16-18-34-56(54)65)50-28-12-9-25-46(50)47-26-10-13-29-51(47)64;1-3-20-41(21-4-1)56-39-58(66-62(65-56)42-22-5-2-6-23-42)67-57-38-37-55-59(60(57)47-36-35-40-19-7-8-24-43(40)61(47)67)46-27-11-14-30-50(46)64(55)53-33-17-15-31-51(53)63(52-32-16-18-34-54(52)64)48-28-12-9-25-44(48)45-26-10-13-29-49(45)63;1-2-19-39(20-3-1)58-44-25-9-17-33-54(44)63-60(64-58)65-55-37-36-53-56(57(55)45-35-34-38-18-4-5-21-40(38)59(45)65)43-24-8-12-28-48(43)62(53)51-31-15-13-29-49(51)61(50-30-14-16-32-52(50)62)46-26-10-6-22-41(46)42-23-7-11-27-47(42)61/h1-40H;1-39H;1-37H
• InChIKey: HRUGYEFOTDKLOV-UHFFFAOYSA-N
• XLogP: 45.39
• TPSA: 79.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2523.08
LogP ≤ 5	45.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of CID 158568558?

The IUPAC name of CID 158568558 (CID 158568558) is not available.

What is the SMILES notation for CID 158568558?

The canonical SMILES for CID 158568558 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c2)cc1.c1ccc(-c2cc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc3ccccc23)cc1.

What is the InChIKey of CID 158568558?

The InChIKey is HRUGYEFOTDKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2.C64H39N3.C62H37N3/c1-3-19-41(20-4-1)44-39-58(43-22-5-2-6-23-43)66-60(40-44)67-59-38-37-57-61(62(59)49-36-35-42-21-7-8-24-45(42)63(49)67)48-27-11-14-30-52(48)65(57)55-33-17-15-31-53(55)64(54-32-16-18-34-56(54)65)50-28-12-9-25-46(50)47-26-10-13-29-51(47)64;1-3-20-41(21-4-1)56-39-58(66-62(65-56)42-22-5-2-6-23-42)67-57-38-37-55-59(60(57)47-36-35-40-19-7-8-24-43(40)61(47)67)46-27-11-14-30-50(46)64(55)53-33-17-15-31-51(53)63(52-32-16-18-34-54(52)64)48-28-12-9-25-44(48)45-26-10-13-29-49(45)63;1-2-19-39(20-3-1)58-44-25-9-17-33-54(44)63-60(64-58)65-55-37-36-53-56(57(55)45-35-34-38-18-4-5-21-40(38)59(45)65)43-24-8-12-28-48(43)62(53)51-31-15-13-29-49(51)61(50-30-14-16-32-52(50)62)46-26-10-6-22-41(46)42-23-7-11-27-47(42)61/h1-40H;1-39H;1-37H.

What are the key properties of CID 158568558?

CID 158568558 has a molecular weight of 2523.08 g/mol, XLogP of 45.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158568558 is sourced from PubChem (CID 158568558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).