11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene

C104H68 — CID 159948884

About 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene

11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene (PubChem CID 159948884) has the molecular formula C104H68 and a molecular weight of 1317.69 g/mol. Its IUPAC name is 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene.

Molecular Properties

• Compound Name: 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene
• PubChem CID: 159948884
• Molecular Formula: C104H68
• Molecular Weight: 1317.69 g/mol
• Exact Mass: 1316.53
• IUPAC Name: 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc3c4cc5ccc6c(cc7c8ccccc8c8cccc6c87)c5cc4c4cccc2c34)cc1.c1cc2c3c(cccc3c1)-c1cc(-c3ccc4c5cc6ccc7c(cc8c9ccccc9c9cccc7c98)c6cc5c5cccc3c45)ccc1-2
• InChI: InChI=1S/C54H42.C50H26/c1-53(2,3)33-20-17-31(18-21-33)35-24-22-34(54(4,5)6)28-47(35)39-25-26-44-46-27-32-19-23-38-42-15-9-13-40-36-11-7-8-12-37(36)50(52(40)42)30-48(38)45(32)29-49(46)43-16-10-14-41(39)51(43)44;1-2-10-32-31(9-1)37-14-6-15-38-34-20-18-29-24-44-41-22-21-30(28-17-19-33-36-11-3-7-27-8-4-12-39(48(27)36)43(33)23-28)35-13-5-16-40(49(35)41)46(44)25-42(29)45(34)26-47(32)50(37)38/h7-30H,1-6H3;1-26H
• InChIKey: OBVQGWFJXXQVRA-UHFFFAOYSA-N
• XLogP: 29.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.69
LogP ≤ 5	29.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene?

The IUPAC name of 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene (CID 159948884) is 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene.

What is the SMILES notation for 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene?

The canonical SMILES for 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc3c4cc5ccc6c(cc7c8ccccc8c8cccc6c87)c5cc4c4cccc2c34)cc1.c1cc2c3c(cccc3c1)-c1cc(-c3ccc4c5cc6ccc7c(cc8c9ccccc9c9cccc7c98)c6cc5c5cccc3c45)ccc1-2.

What is the InChIKey of 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene?

The InChIKey is OBVQGWFJXXQVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42.C50H26/c1-53(2,3)33-20-17-31(18-21-33)35-24-22-34(54(4,5)6)28-47(35)39-25-26-44-46-27-32-19-23-38-42-15-9-13-40-36-11-7-8-12-37(36)50(52(40)42)30-48(38)45(32)29-49(46)43-16-10-14-41(39)51(43)44;1-2-10-32-31(9-1)37-14-6-15-38-34-20-18-29-24-44-41-22-21-30(28-17-19-33-36-11-3-7-27-8-4-12-39(48(27)36)43(33)23-28)35-13-5-16-40(49(35)41)46(44)25-42(29)45(34)26-47(32)50(37)38/h7-30H,1-6H3;1-26H.

What are the key properties of 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene?

11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene has a molecular weight of 1317.69 g/mol, XLogP of 29.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene is sourced from PubChem (CID 159948884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).