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

C46H45N — CID 143913969

IUPAC2-[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
SMILESC1=CCC(C2CCc3ccccc3N=C2C2=CCC(C3=C4CCC=CC4=C(C4=CC=C5C=CCCC5C4)C4C=CC=CC34)C=C2)C=C1
InChIInChI=1S/C46H45N/c1-2-13-32(14-3-1)38-29-28-33-15-6-11-21-43(33)47-46(38)35-25-23-34(24-26-35)44-39-17-7-9-19-41(39)45(42-20-10-8-18-40(42)44)37-27-22-31-12-4-5-16-36(31)30-37/h1-4,6-7,9-13,15,17,19-23,25-27,32,34,36,38-39,41H,5,8,14,16,18,24,28-30H2
InChIKeyUFCNKPOLMDJHPC-UHFFFAOYSA-N
MW611.87 g/mol
LogP11.49
Rot. Bonds4

About 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

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 (PubChem CID 143913969) has the molecular formula C46H45N and a molecular weight of 611.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143913969
Molecular FormulaC46H45N
Molecular Weight611.87 g/mol
Exact Mass611.36
IUPAC Name2-[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
SMILESC1=CCC(C2CCc3ccccc3N=C2C2=CCC(C3=C4CCC=CC4=C(C4=CC=C5C=CCCC5C4)C4C=CC=CC34)C=C2)C=C1
InChIInChI=1S/C46H45N/c1-2-13-32(14-3-1)38-29-28-33-15-6-11-21-43(33)47-46(38)35-25-23-34(24-26-35)44-39-17-7-9-19-41(39)45(42-20-10-8-18-40(42)44)37-27-22-31-12-4-5-16-36(31)30-37/h1-4,6-7,9-13,15,17,19-23,25-27,32,34,36,38-39,41H,5,8,14,16,18,24,28-30H2
InChIKeyUFCNKPOLMDJHPC-UHFFFAOYSA-N
XLogP11.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
6-cyclohexa-2,4-dien-1-yl-3,4,4a,4b,5,6,9,10-octahydrochrysene
CID 91232843
9-(4a,8a-dihydronaphthalen-1-yl)-10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracene
CID 123320771
9-cyclohexa-1,3-dien-1-yl-10-(2-phenylcyclodeca-3,5,7-trien-1-yl)-4a,9a-dihydroanthracene
CID 90929043
5-[4-[9-(4,4a-dihydronaphthalen-2-yl)-10-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,2,8,8a-tetrahydroanthracen-2-yl]phenyl]-6-methylidenepyrazino[2,3-c]isoquinoline
CID 89063900
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-4-[3-(5-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
CID 123256945
2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine
CID 155029604
3-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]pyridine
CID 170044712
6-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123367160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(C2CCc3ccccc3N=C2C2=CCC(C3=C4CCC=CC4=C(C4=CC=C5C=CCCC5C4)C4C=CC=CC34)C=C2)C=C1.
What is the InChIKey of 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?
The InChIKey is UFCNKPOLMDJHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N/c1-2-13-32(14-3-1)38-29-28-33-15-6-11-21-43(33)47-46(38)35-25-23-34(24-26-35)44-39-17-7-9-19-41(39)45(42-20-10-8-18-40(42)44)37-27-22-31-12-4-5-16-36(31)30-37/h1-4,6-7,9-13,15,17,19-23,25-27,32,34,36,38-39,41H,5,8,14,16,18,24,28-30H2.
What are the key properties of 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?
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 has a molecular weight of 611.87 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143913969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).