9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C58H38 — CID 59805318

IUPAC9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESC1=CC2C=CC(c3ccc(-c4cc5c6ccccc6c6cc(-c7ccc(-c8ccc9ccccc9c8)cc7)c7ccccc7c6c5c5ccccc45)cc3)=CC2C=C1
InChIInChI=1S/C58H38/c1-3-13-43-33-45(31-25-37(43)11-1)39-21-27-41(28-22-39)53-35-55-47-15-5-6-16-48(47)56-36-54(42-29-23-40(24-30-42)46-32-26-38-12-2-4-14-44(38)34-46)50-18-8-10-20-52(50)58(56)57(55)51-19-9-7-17-49(51)53/h1-37,43H
InChIKeyDEVLWPKCKOHAEN-UHFFFAOYSA-N
MW734.94 g/mol
LogP15.92
Rot. Bonds4

About 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 59805318) has the molecular formula C58H38 and a molecular weight of 734.94 g/mol. Its IUPAC name is 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID59805318
Molecular FormulaC58H38
Molecular Weight734.94 g/mol
Exact Mass734.30
IUPAC Name9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESC1=CC2C=CC(c3ccc(-c4cc5c6ccccc6c6cc(-c7ccc(-c8ccc9ccccc9c8)cc7)c7ccccc7c6c5c5ccccc45)cc3)=CC2C=C1
InChIInChI=1S/C58H38/c1-3-13-43-33-45(31-25-37(43)11-1)39-21-27-41(28-22-39)53-35-55-47-15-5-6-16-48(47)56-36-54(42-29-23-40(24-30-42)46-32-26-38-12-2-4-14-44(38)34-46)50-18-8-10-20-52(50)58(56)57(55)51-19-9-7-17-49(51)53/h1-37,43H
InChIKeyDEVLWPKCKOHAEN-UHFFFAOYSA-N
XLogP15.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
CID 140906445
10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629422
N-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)aniline
CID 170675784
10,21-dinaphthalen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629389
10-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629430
10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629405
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene
CID 143980769
10-naphthalen-2-yl-21-(4-naphthalen-1-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;21-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;10-naphthalen-2-yl-21-phenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;21-naphthalen-2-yl-10-phenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;21-naphthalen-2-yl-10-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;21-naphthalen-2-yl-10-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 158518187
9-naphthalen-2-ylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9-naphthalen-2-ylhexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene;6-phenylchrysene;6-(7-phenylnaphthalen-2-yl)chrysene
CID 159119226
8-[10-(4a,8a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 130449633
10-naphthalen-2-yl-21-(3-naphthalen-1-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629400

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 59805318) is 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is C1=CC2C=CC(c3ccc(-c4cc5c6ccccc6c6cc(-c7ccc(-c8ccc9ccccc9c8)cc7)c7ccccc7c6c5c5ccccc45)cc3)=CC2C=C1.
What is the InChIKey of 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is DEVLWPKCKOHAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38/c1-3-13-43-33-45(31-25-37(43)11-1)39-21-27-41(28-22-39)53-35-55-47-15-5-6-16-48(47)56-36-54(42-29-23-40(24-30-42)46-32-26-38-12-2-4-14-44(38)34-46)50-18-8-10-20-52(50)58(56)57(55)51-19-9-7-17-49(51)53/h1-37,43H.
What are the key properties of 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 734.94 g/mol, XLogP of 15.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 59805318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).