7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole

C44H35N — CID 167165207

IUPAC7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole
SMILESc1ccc2c(c1)-c1cc(-c3c4ccccc4c(-c4cccc5cc[nH]c45)c4ccccc34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H35N/c1-3-12-35-33(10-1)41(34-11-2-4-13-36(34)42(35)37-14-7-8-28-18-19-45-43(28)37)29-16-17-40-38(25-29)32-9-5-6-15-39(32)44(40)30-21-26-20-27(23-30)24-31(44)22-26/h1-19,25-27,30-31,45H,20-24H2
InChIKeyJJTLTDBLTANYSF-UHFFFAOYSA-N
MW577.77 g/mol
LogP11.53
Rot. Bonds2

About 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole

7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole (PubChem CID 167165207) has the molecular formula C44H35N and a molecular weight of 577.77 g/mol. Its IUPAC name is 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole.

Molecular Properties

Compound Name7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole
PubChem CID167165207
Molecular FormulaC44H35N
Molecular Weight577.77 g/mol
Exact Mass577.28
IUPAC Name7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole
SMILESc1ccc2c(c1)-c1cc(-c3c4ccccc4c(-c4cccc5cc[nH]c45)c4ccccc34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H35N/c1-3-12-35-33(10-1)41(34-11-2-4-13-36(34)42(35)37-14-7-8-28-18-19-45-43(28)37)29-16-17-40-38(25-29)32-9-5-6-15-39(32)44(40)30-21-26-20-27(23-30)24-31(44)22-26/h1-19,25-27,30-31,45H,20-24H2
InChIKeyJJTLTDBLTANYSF-UHFFFAOYSA-N
XLogP11.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985
6'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168809005
4-naphthalen-1-yl-1-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
CID 168803856
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
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
5'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808797
4-spiro[adamantane-2,9'-fluorene]-2'-yl-1H-indole
CID 164940769
8'-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 168808966
4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808869

Frequently Asked Questions

What is the IUPAC name of 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole?
The IUPAC name of 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole (CID 167165207) is 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole.
What is the SMILES notation for 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole?
The canonical SMILES for 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole is c1ccc2c(c1)-c1cc(-c3c4ccccc4c(-c4cccc5cc[nH]c45)c4ccccc34)ccc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole?
The InChIKey is JJTLTDBLTANYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N/c1-3-12-35-33(10-1)41(34-11-2-4-13-36(34)42(35)37-14-7-8-28-18-19-45-43(28)37)29-16-17-40-38(25-29)32-9-5-6-15-39(32)44(40)30-21-26-20-27(23-30)24-31(44)22-26/h1-19,25-27,30-31,45H,20-24H2.
What are the key properties of 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole?
7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole has a molecular weight of 577.77 g/mol, XLogP of 11.53, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)-1H-indole is sourced from PubChem (CID 167165207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).