2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene

C108H80S2 — CID 164970031

IUPAC2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESc1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/2C54H40S/c1-3-13-46-44(11-1)52(35-19-17-34(18-20-35)36-21-24-43-42-10-6-8-16-50(42)55-51(43)31-36)45-12-2-4-14-47(45)53(46)37-22-23-41-40-9-5-7-15-48(40)54(49(41)30-37)38-26-32-25-33(28-38)29-39(54)27-32;1-3-13-45-43(11-1)52(35-19-17-34(18-20-35)36-22-24-51-47(30-36)42-10-6-8-16-50(42)55-51)44-12-2-4-14-46(44)53(45)37-21-23-41-40-9-5-7-15-48(40)54(49(41)31-37)38-26-32-25-33(28-38)29-39(54)27-32/h2*1-24,30-33,38-39H,25-29H2
InChIKeyCZOXBTOUDOEWMS-UHFFFAOYSA-N
MW1441.96 g/mol
LogP30.17
Rot. Bonds6

About 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene

2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene (PubChem CID 164970031) has the molecular formula C108H80S2 and a molecular weight of 1441.96 g/mol. Its IUPAC name is 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
PubChem CID164970031
Molecular FormulaC108H80S2
Molecular Weight1441.96 g/mol
Exact Mass1440.57
IUPAC Name2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESc1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/2C54H40S/c1-3-13-46-44(11-1)52(35-19-17-34(18-20-35)36-21-24-43-42-10-6-8-16-50(42)55-51(43)31-36)45-12-2-4-14-47(45)53(46)37-22-23-41-40-9-5-7-15-48(40)54(49(41)30-37)38-26-32-25-33(28-38)29-39(54)27-32;1-3-13-45-43(11-1)52(35-19-17-34(18-20-35)36-22-24-51-47(30-36)42-10-6-8-16-50(42)55-51)44-12-2-4-14-46(44)53(45)37-21-23-41-40-9-5-7-15-48(40)54(49(41)31-37)38-26-32-25-33(28-38)29-39(54)27-32/h2*1-24,30-33,38-39H,25-29H2
InChIKeyCZOXBTOUDOEWMS-UHFFFAOYSA-N
XLogP30.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001441.96
LogP ≤ 530.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene with MolForge

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Related Compounds

2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
2-dibenzothiophen-2-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)carbazole
CID 164810223
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
2-dibenzothiophen-2-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809995
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-dibenzothiophen-3-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)carbazole
CID 164810146
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
methane;2'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[adamantane-2,9'-fluorene];2'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[adamantane-2,9'-fluorene]
CID 164976528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The IUPAC name of 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene (CID 164970031) is 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene is c1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccccc34)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene?
The InChIKey is CZOXBTOUDOEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H40S/c1-3-13-46-44(11-1)52(35-19-17-34(18-20-35)36-21-24-43-42-10-6-8-16-50(42)55-51(43)31-36)45-12-2-4-14-47(45)53(46)37-22-23-41-40-9-5-7-15-48(40)54(49(41)30-37)38-26-32-25-33(28-38)29-39(54)27-32;1-3-13-45-43(11-1)52(35-19-17-34(18-20-35)36-22-24-51-47(30-36)42-10-6-8-16-50(42)55-51)44-12-2-4-14-46(44)53(45)37-21-23-41-40-9-5-7-15-48(40)54(49(41)31-37)38-26-32-25-33(28-38)29-39(54)27-32/h2*1-24,30-33,38-39H,25-29H2.
What are the key properties of 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene?
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene has a molecular weight of 1441.96 g/mol, XLogP of 30.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 164970031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).