3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene

C62H42 — CID 163609807

About 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene

3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene (PubChem CID 163609807) has the molecular formula C62H42 and a molecular weight of 787.02 g/mol. Its IUPAC name is 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene.

Molecular Properties

• Compound Name: 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene
• PubChem CID: 163609807
• Molecular Formula: C62H42
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.33
• IUPAC Name: 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene
• SMILES: c1cc2c(c(-c3c4c(c(-c5cccc6c5CCCC6)c5c3ccc3c6cc7c(cc6ccc35)-c3cccc5cccc-7c35)-c3cccc5c3c-4cc3ccccc35)c1)CCCC2
• InChI: InChI=1S/C62H42/c1-4-19-40-35(12-1)15-7-22-45(40)58-51-31-30-43-49(29-28-39-32-53-47-24-9-17-37-18-10-25-48(56(37)47)54(53)34-52(39)43)59(51)60(46-23-8-16-36-13-2-5-20-41(36)46)61-50-27-11-26-44-42-21-6-3-14-38(42)33-55(57(44)50)62(58)61/h3,6-11,14-18,21-34H,1-2,4-5,12-13,19-20H2
• InChIKey: WGHJVDSZIACLKX-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	16.99
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 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene?

The IUPAC name of 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene (CID 163609807) is 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene.

What is the SMILES notation for 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene?

The canonical SMILES for 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene is c1cc2c(c(-c3c4c(c(-c5cccc6c5CCCC6)c5c3ccc3c6cc7c(cc6ccc35)-c3cccc5cccc-7c35)-c3cccc5c3c-4cc3ccccc35)c1)CCCC2.

What is the InChIKey of 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene?

The InChIKey is WGHJVDSZIACLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42/c1-4-19-40-35(12-1)15-7-22-45(40)58-51-31-30-43-49(29-28-39-32-53-47-24-9-17-37-18-10-25-48(56(37)47)54(53)34-52(39)43)59(51)60(46-23-8-16-36-13-2-5-20-41(36)46)61-50-27-11-26-44-42-21-6-3-14-38(42)33-55(57(44)50)62(58)61/h3,6-11,14-18,21-34H,1-2,4-5,12-13,19-20H2.

What are the key properties of 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene?

3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene has a molecular weight of 787.02 g/mol, XLogP of 16.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,27-bis(5,6,7,8-tetrahydronaphthalen-1-yl)undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.031,36.037,41.019,42]dotetraconta-1(40),2,4(26),5(23),6,8,10(20),11,13,15(42),16,18,21,24,27,29,31,33,35,37(41),38-henicosaene is sourced from PubChem (CID 163609807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).