6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

C118H70N4O2S — CID 163719932

About 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (PubChem CID 163719932) has the molecular formula C118H70N4O2S and a molecular weight of 1607.95 g/mol. Its IUPAC name is 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

Molecular Properties

• Compound Name: 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• PubChem CID: 163719932
• Molecular Formula: C118H70N4O2S
• Molecular Weight: 1607.95 g/mol
• Exact Mass: 1606.52
• IUPAC Name: 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Oc5ccccc5C75c6ccccc6-c6ccccc65)cc4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)Oc4ccccc4C64c5ccccc5-c5ccccc54)cc3)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C64H39NO.C54H31N3OS/c1-2-16-40(17-3-1)41-30-32-42(33-31-41)61-48-21-4-6-23-50(48)62(51-24-7-5-22-49(51)61)43-34-36-44(37-35-43)63-53-39-60-57(38-52(53)47-20-10-14-28-58(47)65-63)64(56-27-13-15-29-59(56)66-60)54-25-11-8-18-45(54)46-19-9-12-26-55(46)64;1-2-14-34(15-3-1)53-56-50(52-51(57-53)38-19-7-13-25-48(38)59-52)33-28-26-32(27-29-33)49-40-31-47-44(30-39(40)37-18-6-11-23-45(37)55-49)54(43-22-10-12-24-46(43)58-47)41-20-8-4-16-35(41)36-17-5-9-21-42(36)54/h1-39H;1-31H
• InChIKey: KQQUKMRYLHJLQN-UHFFFAOYSA-N
• XLogP: 30.85
• TPSA: 70.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1607.95
LogP ≤ 5	30.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The IUPAC name of 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (CID 163719932) is 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

What is the SMILES notation for 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The canonical SMILES for 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Oc5ccccc5C75c6ccccc6-c6ccccc65)cc4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)Oc4ccccc4C64c5ccccc5-c5ccccc54)cc3)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The InChIKey is KQQUKMRYLHJLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NO.C54H31N3OS/c1-2-16-40(17-3-1)41-30-32-42(33-31-41)61-48-21-4-6-23-50(48)62(51-24-7-5-22-49(51)61)43-34-36-44(37-35-43)63-53-39-60-57(38-52(53)47-20-10-14-28-58(47)65-63)64(56-27-13-15-29-59(56)66-60)54-25-11-8-18-45(54)46-19-9-12-26-55(46)64;1-2-14-34(15-3-1)53-56-50(52-51(57-53)38-19-7-13-25-48(38)59-52)33-28-26-32(27-29-33)49-40-31-47-44(30-39(40)37-18-6-11-23-45(37)55-49)54(43-22-10-12-24-46(43)58-47)41-20-8-4-16-35(41)36-17-5-9-21-42(36)54/h1-39H;1-31H.

What are the key properties of 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] has a molecular weight of 1607.95 g/mol, XLogP of 30.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is sourced from PubChem (CID 163719932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).