CID 158818834

C211H130N8 — CID 158818834

About CID 158818834

CID 158818834 (PubChem CID 158818834) has the molecular formula C211H130N8 and a molecular weight of 2777.42 g/mol.

Molecular Properties

• Compound Name: CID 158818834
• PubChem CID: 158818834
• Molecular Formula: C211H130N8
• Molecular Weight: 2777.42 g/mol
• Exact Mass: 2775.04
• IUPAC Name: —
• SMILES: Cc1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.N#Cc1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)nc1
• InChI: InChI=1S/C60H37N3.C51H30N2.C51H33N.C49H30N2/c1-3-19-38(20-4-1)54-37-57(62-58(61-54)39-21-5-2-6-22-39)63-55-34-18-10-26-43(55)45-35-44-42-25-9-13-29-48(42)60(53(44)36-56(45)63)51-32-16-14-30-49(51)59(50-31-15-17-33-52(50)60)46-27-11-7-23-40(46)41-24-8-12-28-47(41)59;52-31-32-25-27-33(28-26-32)53-48-24-12-4-16-37(48)39-29-38-36-15-3-7-19-42(36)51(47(38)30-49(39)53)45-22-10-8-20-43(45)50(44-21-9-11-23-46(44)51)40-17-5-1-13-34(40)35-14-2-6-18-41(35)50;1-32-26-28-33(29-27-32)52-48-25-13-5-17-37(48)39-30-38-36-16-4-8-20-42(36)51(47(38)31-49(39)52)45-23-11-9-21-43(45)50(44-22-10-12-24-46(44)51)40-18-6-2-14-34(40)35-15-3-7-19-41(35)50;1-5-19-37-31(15-1)32-16-2-6-20-38(32)48(37)40-22-8-10-24-42(40)49(43-25-11-9-23-41(43)48)39-21-7-3-17-33(39)35-29-36-34-18-4-12-26-45(34)51(46(36)30-44(35)49)47-27-13-14-28-50-47/h1-37H;1-30H;2-31H,1H3;1-30H
• InChIKey: IVPNEMWEQRKRBW-UHFFFAOYSA-N
• XLogP: 48.99
• TPSA: 82.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2777.42
LogP ≤ 5	48.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of CID 158818834?

The IUPAC name of CID 158818834 (CID 158818834) is not available.

What is the SMILES notation for CID 158818834?

The canonical SMILES for CID 158818834 is Cc1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.N#Cc1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)nc1.

What is the InChIKey of CID 158818834?

The InChIKey is IVPNEMWEQRKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3.C51H30N2.C51H33N.C49H30N2/c1-3-19-38(20-4-1)54-37-57(62-58(61-54)39-21-5-2-6-22-39)63-55-34-18-10-26-43(55)45-35-44-42-25-9-13-29-48(42)60(53(44)36-56(45)63)51-32-16-14-30-49(51)59(50-31-15-17-33-52(50)60)46-27-11-7-23-40(46)41-24-8-12-28-47(41)59;52-31-32-25-27-33(28-26-32)53-48-24-12-4-16-37(48)39-29-38-36-15-3-7-19-42(36)51(47(38)30-49(39)53)45-22-10-8-20-43(45)50(44-21-9-11-23-46(44)51)40-17-5-1-13-34(40)35-14-2-6-18-41(35)50;1-32-26-28-33(29-27-32)52-48-25-13-5-17-37(48)39-30-38-36-16-4-8-20-42(36)51(47(38)31-49(39)52)45-23-11-9-21-43(45)50(44-22-10-12-24-46(44)51)40-18-6-2-14-34(40)35-15-3-7-19-41(35)50;1-5-19-37-31(15-1)32-16-2-6-20-38(32)48(37)40-22-8-10-24-42(40)49(43-25-11-9-23-41(43)48)39-21-7-3-17-33(39)35-29-36-34-18-4-12-26-45(34)51(46(36)30-44(35)49)47-27-13-14-28-50-47/h1-37H;1-30H;2-31H,1H3;1-30H.

What are the key properties of CID 158818834?

CID 158818834 has a molecular weight of 2777.42 g/mol, XLogP of 48.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158818834 is sourced from PubChem (CID 158818834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).