5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

C54H34 — CID 123228100

IUPAC5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESC1=C2c3ccccc3C3=CC=C4c5cc6c(-c7ccccc7-c7ccccc7)c7ccccc7c(-c7ccccc7-c7ccccc7)c6cc5C(=C1)C4C23
InChIInChI=1S/C54H34/c1-3-15-33(16-4-1)35-19-7-11-23-39(35)51-41-25-13-14-26-42(41)52(40-24-12-8-20-36(40)34-17-5-2-6-18-34)50-32-48-46-30-28-44-38-22-10-9-21-37(38)43-27-29-45(54(46)53(43)44)47(48)31-49(50)51/h1-32,53-54H
InChIKeyXOOXBTRJGRYANG-UHFFFAOYSA-N
MW682.87 g/mol
LogP14.18
Rot. Bonds4

About 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 123228100) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID123228100
Molecular FormulaC54H34
Molecular Weight682.87 g/mol
Exact Mass682.27
IUPAC Name5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESC1=C2c3ccccc3C3=CC=C4c5cc6c(-c7ccccc7-c7ccccc7)c7ccccc7c(-c7ccccc7-c7ccccc7)c6cc5C(=C1)C4C23
InChIInChI=1S/C54H34/c1-3-15-33(16-4-1)35-19-7-11-23-39(35)51-41-25-13-14-26-42(41)52(40-24-12-8-20-36(40)34-17-5-2-6-18-34)50-32-48-46-30-28-44-38-22-10-9-21-37(38)43-27-29-45(54(46)53(43)44)47(48)31-49(50)51/h1-32,53-54H
InChIKeyXOOXBTRJGRYANG-UHFFFAOYSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 21043381
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-bis(2-phenylphenyl)anthracene
CID 18740150
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-diphenylanthracene
CID 123147447
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
9,31-diphenyl-16,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene
CID 58820779
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-(3-phenylphenyl)-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene
CID 159958636
2-phenyl-10-(2-phenylphenyl)-9-(3-phenylphenyl)anthracene
CID 158302450
9-(2-phenylphenyl)-10-[7-[10-(2-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 153438356
2-[10-[10-(2-phenylphenyl)anthracen-9-yl]anthracen-9-yl]triphenylene
CID 59583077
[9,10-bis(2-phenylphenyl)anthracen-2-yl]boronic acid
CID 23160232

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 123228100) is 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is C1=C2c3ccccc3C3=CC=C4c5cc6c(-c7ccccc7-c7ccccc7)c7ccccc7c(-c7ccccc7-c7ccccc7)c6cc5C(=C1)C4C23.
What is the InChIKey of 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is XOOXBTRJGRYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-3-15-33(16-4-1)35-19-7-11-23-39(35)51-41-25-13-14-26-42(41)52(40-24-12-8-20-36(40)34-17-5-2-6-18-34)50-32-48-46-30-28-44-38-22-10-9-21-37(38)43-27-29-45(54(46)53(43)44)47(48)31-49(50)51/h1-32,53-54H.
What are the key properties of 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 682.87 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 123228100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).