17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C100H58S2 — CID 163759950

About 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163759950) has the molecular formula C100H58S2 and a molecular weight of 1323.70 g/mol. Its IUPAC name is 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163759950
• Molecular Formula: C100H58S2
• Molecular Weight: 1323.70 g/mol
• Exact Mass: 1322.40
• IUPAC Name: 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5cc6c(cc5c4)sc4cc5ccc(-c7ccc(-c8c9ccccc9c(-c9ccc(-c%10ccc%11cc%12c(cc%11c%10)sc%10c%11ccccc%11ccc%12%10)c%10ccccc9%10)c9ccccc89)cc7)cc5cc46)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C100H58S2/c1-2-19-61(20-3-1)96-79-26-10-14-30-83(79)98(84-31-15-11-27-80(84)96)87-48-46-72(75-22-6-8-24-77(75)87)67-43-41-65-54-91-92-55-69-50-63(38-39-66(69)56-93(92)101-94(91)57-70(65)51-67)59-34-36-62(37-35-59)97-81-28-12-16-32-85(81)99(86-33-17-13-29-82(86)97)88-49-47-73(76-23-7-9-25-78(76)88)68-42-40-64-53-90-89-45-44-60-18-4-5-21-74(60)100(89)102-95(90)58-71(64)52-68/h1-58H
• InChIKey: LXIUNVMUXQOTBB-UHFFFAOYSA-N
• XLogP: 29.62
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.70
LogP ≤ 5	29.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163759950) is 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5cc6c(cc5c4)sc4cc5ccc(-c7ccc(-c8c9ccccc9c(-c9ccc(-c%10ccc%11cc%12c(cc%11c%10)sc%10c%11ccccc%11ccc%12%10)c%10ccccc9%10)c9ccccc89)cc7)cc5cc46)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is LXIUNVMUXQOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H58S2/c1-2-19-61(20-3-1)96-79-26-10-14-30-83(79)98(84-31-15-11-27-80(84)96)87-48-46-72(75-22-6-8-24-77(75)87)67-43-41-65-54-91-92-55-69-50-63(38-39-66(69)56-93(92)101-94(91)57-70(65)51-67)59-34-36-62(37-35-59)97-81-28-12-16-32-85(81)99(86-33-17-13-29-82(86)97)88-49-47-73(76-23-7-9-25-78(76)88)68-42-40-64-53-90-89-45-44-60-18-4-5-21-74(60)100(89)102-95(90)58-71(64)52-68/h1-58H.

What are the key properties of 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1323.70 g/mol, XLogP of 29.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163759950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).