20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene

C55H42S — CID 163559246

About 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene

20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene (PubChem CID 163559246) has the molecular formula C55H42S and a molecular weight of 735.01 g/mol. Its IUPAC name is 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene.

Molecular Properties

• Compound Name: 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene
• PubChem CID: 163559246
• Molecular Formula: C55H42S
• Molecular Weight: 735.01 g/mol
• Exact Mass: 734.30
• IUPAC Name: 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene
• SMILES: CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)=C3)C=C2c2c1c1sc3ccccc3c1c1ccccc21
• InChI: InChI=1S/C55H42S/c1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)52-45-24-11-12-25-48(45)56-54(52)53(51)55)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38/h3,5-12,14,16,18-27,29-32,36H,4,13,15,17,28H2,1-2H3
• InChIKey: RRXMGBNRWQOTBG-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.01
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene?

The IUPAC name of 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene (CID 163559246) is 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene.

What is the SMILES notation for 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene?

The canonical SMILES for 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene is CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)=C3)C=C2c2c1c1sc3ccccc3c1c1ccccc21.

What is the InChIKey of 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene?

The InChIKey is RRXMGBNRWQOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42S/c1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)52-45-24-11-12-25-48(45)56-54(52)53(51)55)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38/h3,5-12,14,16,18-27,29-32,36H,4,13,15,17,28H2,1-2H3.

What are the key properties of 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene?

20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene has a molecular weight of 735.01 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene is sourced from PubChem (CID 163559246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).