9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene

C54H46 — CID 123757413

IUPAC9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
SMILESC1=CC2C(C3=CC=C(C4=c5ccccc5=C(c5ccc6c(c5)CCC=C6)C5C=CC=CC45)CC3)=c3ccccc3=C(C3=CC=C4C=CCCC4C3)C2C=C1
InChIInChI=1S/C54H46/c1-3-15-39-33-41(31-25-35(39)13-1)53-47-21-9-5-17-43(47)51(44-18-6-10-22-48(44)53)37-27-29-38(30-28-37)52-45-19-7-11-23-49(45)54(50-24-12-8-20-46(50)52)42-32-26-36-14-2-4-16-40(36)34-42/h1-2,5-14,17-27,29,31-33,40,43,45,47,49H,3-4,15-16,28,30,34H2
InChIKeySRQSMFSQLWUVPX-UHFFFAOYSA-N
MW694.96 g/mol
LogP9.61
Rot. Bonds4

About 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene

9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene (PubChem CID 123757413) has the molecular formula C54H46 and a molecular weight of 694.96 g/mol. Its IUPAC name is 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene.

Molecular Properties

Compound Name9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
PubChem CID123757413
Molecular FormulaC54H46
Molecular Weight694.96 g/mol
Exact Mass694.36
IUPAC Name9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
SMILESC1=CC2C(C3=CC=C(C4=c5ccccc5=C(c5ccc6c(c5)CCC=C6)C5C=CC=CC45)CC3)=c3ccccc3=C(C3=CC=C4C=CCCC4C3)C2C=C1
InChIInChI=1S/C54H46/c1-3-15-39-33-41(31-25-35(39)13-1)53-47-21-9-5-17-43(47)51(44-18-6-10-22-48(44)53)37-27-29-38(30-28-37)52-45-19-7-11-23-49(45)54(50-24-12-8-20-46(50)52)42-32-26-36-14-2-4-16-40(36)34-42/h1-2,5-14,17-27,29,31-33,40,43,45,47,49H,3-4,15-16,28,30,34H2
InChIKeySRQSMFSQLWUVPX-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene with MolForge

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Related Compounds

6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene
CID 123238972
9-(4a,8a-dihydronaphthalen-1-yl)-10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracene
CID 123320771
2-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2,8a,10a-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3-cyclohexa-2,4-dien-1-yl-4,5-dihydro-3H-1-benzazepine
CID 143913969
9-(3,4-dihydronaphthalen-2-yl)-10-(3,4,7,8-tetrahydronaphthalen-2-yl)-4a,9a-dihydroanthracene
CID 168834157
3-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-8-methyl-9-naphthalen-2-yl-8,8a-dihydroanthracen-2-yl]-1-methyl-2H-pyridin-6-yl]-7,8-dihydroquinoline
CID 166905637
9-[6-(4a,8a-dihydronaphthalen-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-10-[6-(2,3-dihydronaphthalen-1-yl)-7,8-dihydronaphthalen-2-yl]-4a,9a-dihydroanthracene
CID 123809093
9-cyclohexa-1,3-dien-1-yl-10-(2-phenylcyclodeca-3,5,7-trien-1-yl)-4a,9a-dihydroanthracene
CID 90929043
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
2-[3-(7,8-dihydronaphthalen-2-yl)-5-iodophenyl]naphthalene
CID 70959813
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
1,2-dihydronaphthalene
CID 161389674
1,2-dihydronaphthalene
CID 9938

Frequently Asked Questions

What is the IUPAC name of 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene?
The IUPAC name of 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene (CID 123757413) is 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene.
What is the SMILES notation for 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene?
The canonical SMILES for 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene is C1=CC2C(C3=CC=C(C4=c5ccccc5=C(c5ccc6c(c5)CCC=C6)C5C=CC=CC45)CC3)=c3ccccc3=C(C3=CC=C4C=CCCC4C3)C2C=C1.
What is the InChIKey of 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene?
The InChIKey is SRQSMFSQLWUVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46/c1-3-15-39-33-41(31-25-35(39)13-1)53-47-21-9-5-17-43(47)51(44-18-6-10-22-48(44)53)37-27-29-38(30-28-37)52-45-19-7-11-23-49(45)54(50-24-12-8-20-46(50)52)42-32-26-36-14-2-4-16-40(36)34-42/h1-2,5-14,17-27,29,31-33,40,43,45,47,49H,3-4,15-16,28,30,34H2.
What are the key properties of 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene?
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene has a molecular weight of 694.96 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene is sourced from PubChem (CID 123757413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).