18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene

C54H47N — CID 129162926

IUPAC18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene
SMILESC1=CC2c3ccccc3C3NC4=C(C=CC(C5=CC=C6CC(c7c8c(c(C9=Cc%10ccccc%10CC9)c9ccccc79)CCC=C8)C=C[C@@H]6C5)C4)C3C2C=C1
InChIInChI=1S/C54H47N/c1-2-12-34-30-39(25-21-33(34)11-1)51-44-16-6-8-18-46(44)52(47-19-9-7-17-45(47)51)40-26-24-35-29-36(22-23-37(35)31-40)38-27-28-49-50(32-38)55-54-48-20-10-4-14-42(48)41-13-3-5-15-43(41)53(49)54/h1-6,8-16,18-20,22-24,26-28,30,35,38,40-41,43,53-55H,7,17,21,25,29,31-32H2/t35-,38?,40?,41?,43?,53?,54?/m1/s1
InChIKeyDHJMYWCQFIMZLX-OBDOZTNRSA-N
MW709.98 g/mol
LogP12.83
Rot. Bonds3

About 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene

18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene (PubChem CID 129162926) has the molecular formula C54H47N and a molecular weight of 709.98 g/mol. Its IUPAC name is 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene.

Molecular Properties

Compound Name18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene
PubChem CID129162926
Molecular FormulaC54H47N
Molecular Weight709.98 g/mol
Exact Mass709.37
IUPAC Name18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene
SMILESC1=CC2c3ccccc3C3NC4=C(C=CC(C5=CC=C6CC(c7c8c(c(C9=Cc%10ccccc%10CC9)c9ccccc79)CCC=C8)C=C[C@@H]6C5)C4)C3C2C=C1
InChIInChI=1S/C54H47N/c1-2-12-34-30-39(25-21-33(34)11-1)51-44-16-6-8-18-46(44)52(47-19-9-7-17-45(47)51)40-26-24-35-29-36(22-23-37(35)31-40)38-27-28-49-50(32-38)55-54-48-20-10-4-14-42(48)41-13-3-5-15-43(41)53(49)54/h1-6,8-16,18-20,22-24,26-28,30,35,38,40-41,43,53-55H,7,17,21,25,29,31-32H2/t35-,38?,40?,41?,43?,53?,54?/m1/s1
InChIKeyDHJMYWCQFIMZLX-OBDOZTNRSA-N
XLogP12.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene with MolForge

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Related Compounds

9-(3,4-dihydronaphthalen-2-yl)-10-(5,6-dihydronaphthalen-2-yl)-2-methyl-1,2-dihydroanthracene
CID 145280807
9-[4-(3,4-dihydronaphthalen-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 123715814
9-(3,4-dihydronaphthalen-2-yl)-10-(3,4,7,8-tetrahydronaphthalen-2-yl)-4a,9a-dihydroanthracene
CID 168834157
3-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]pyridine
CID 170044712
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole
CID 174299585
4-[4-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3,4-dihydroanthracen-9-yl]phenyl]-8-thiatetracyclo[7.7.0.02,7.011,14]hexadeca-1(9),2(7),3,5,10,14-hexaene
CID 146670353
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
10-methyl-9-(4-methylphenyl)-1,2-dihydroanthracene
CID 143123986
12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene
CID 140788232
10-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-9-naphthalen-2-yl-2-phenyl-1,2-dihydroanthracene
CID 167515701

Frequently Asked Questions

What is the IUPAC name of 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene?
The IUPAC name of 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene (CID 129162926) is 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene.
What is the SMILES notation for 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene?
The canonical SMILES for 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene is C1=CC2c3ccccc3C3NC4=C(C=CC(C5=CC=C6CC(c7c8c(c(C9=Cc%10ccccc%10CC9)c9ccccc79)CCC=C8)C=C[C@@H]6C5)C4)C3C2C=C1.
What is the InChIKey of 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene?
The InChIKey is DHJMYWCQFIMZLX-OBDOZTNRSA-N. The full InChI is InChI=1S/C54H47N/c1-2-12-34-30-39(25-21-33(34)11-1)51-44-16-6-8-18-46(44)52(47-19-9-7-17-45(47)51)40-26-24-35-29-36(22-23-37(35)31-40)38-27-28-49-50(32-38)55-54-48-20-10-4-14-42(48)41-13-3-5-15-43(41)53(49)54/h1-6,8-16,18-20,22-24,26-28,30,35,38,40-41,43,53-55H,7,17,21,25,29,31-32H2/t35-,38?,40?,41?,43?,53?,54?/m1/s1.
What are the key properties of 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene?
18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene has a molecular weight of 709.98 g/mol, XLogP of 12.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene is sourced from PubChem (CID 129162926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).