3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline

C64H61N3 — CID 89000992

About 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline

3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline (PubChem CID 89000992) has the molecular formula C64H61N3 and a molecular weight of 872.21 g/mol. Its IUPAC name is 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline
• PubChem CID: 89000992
• Molecular Formula: C64H61N3
• Molecular Weight: 872.21 g/mol
• Exact Mass: 871.49
• IUPAC Name: 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline
• SMILES: C1=CCC2CC(C3=C4C=C(C5=CC=C(C6=CC7=C(CC6)C6=NC8C=CC=CC8N6C(c6ccc8c(c6)=CCCC=8)N7)CC5)CCC4C(C4C=c5ccccc5=CC4)C4CC=CC=C34)C=CC2=C1
• InChI: InChI=1S/C64H61N3/c1-4-14-45-35-50(28-25-40(45)11-1)61-53-17-7-8-18-54(53)62(51-29-26-41-12-2-5-15-46(41)36-51)57-38-48(31-33-55(57)61)43-21-23-44(24-22-43)49-32-34-56-59(39-49)66-63(52-30-27-42-13-3-6-16-47(42)37-52)67-60-20-10-9-19-58(60)65-64(56)67/h1-2,4-5,7-14,16,18-21,23,25-27,29-30,35,37-39,46,50-51,53,55,58,60-61,63,66H,3,6,15,17,22,24,28,31-34,36H2
• InChIKey: CVLPWFJOADXLKL-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.21
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline?

The IUPAC name of 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline (CID 89000992) is 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline is C1=CCC2CC(C3=C4C=C(C5=CC=C(C6=CC7=C(CC6)C6=NC8C=CC=CC8N6C(c6ccc8c(c6)=CCCC=8)N7)CC5)CCC4C(C4C=c5ccccc5=CC4)C4CC=CC=C34)C=CC2=C1.

What is the InChIKey of 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline?

The InChIKey is CVLPWFJOADXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61N3/c1-4-14-45-35-50(28-25-40(45)11-1)61-53-17-7-8-18-54(53)62(51-29-26-41-12-2-5-15-46(41)36-51)57-38-48(31-33-55(57)61)43-21-23-44(24-22-43)49-32-34-56-59(39-49)66-63(52-30-27-42-13-3-6-16-47(42)37-52)67-60-20-10-9-19-58(60)65-64(56)67/h1-2,4-5,7-14,16,18-21,23,25-27,29-30,35,37-39,46,50-51,53,55,58,60-61,63,66H,3,6,15,17,22,24,28,31-34,36H2.

What are the key properties of 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline?

3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline has a molecular weight of 872.21 g/mol, XLogP of 10.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-(1,2,8,8a-tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 89000992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).