1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine

C54H56N2 — CID 89111159

IUPAC1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
SMILESCC1(C)C2=C(C=CCC2)c2cc(-c3c4ccc(N5CCCCC5)cc4c(-c4ccc5c(c4)C(C)(C)C4C=CC=CC54)c4ccc(N5CCCCC5)cc34)ccc21
InChIInChI=1S/C54H56N2/c1-53(2)48-18-10-8-16-40(48)44-31-35(20-26-49(44)53)51-42-24-21-38(56-29-13-6-14-30-56)34-46(42)52(43-25-22-37(33-45(43)51)55-27-11-5-12-28-55)36-19-23-41-39-15-7-9-17-47(39)54(3,4)50(41)32-36/h7-9,15-17,19-26,31-34,39,47H,5-6,10-14,18,27-30H2,1-4H3
InChIKeyAPCYFZSPCBIMCG-UHFFFAOYSA-N
MW733.06 g/mol
LogP13.82
Rot. Bonds4

About 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine

1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine (PubChem CID 89111159) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine.

Molecular Properties

Compound Name1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
PubChem CID89111159
Molecular FormulaC54H56N2
Molecular Weight733.06 g/mol
Exact Mass732.44
IUPAC Name1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
SMILESCC1(C)C2=C(C=CCC2)c2cc(-c3c4ccc(N5CCCCC5)cc4c(-c4ccc5c(c4)C(C)(C)C4C=CC=CC54)c4ccc(N5CCCCC5)cc34)ccc21
InChIInChI=1S/C54H56N2/c1-53(2)48-18-10-8-16-40(48)44-31-35(20-26-49(44)53)51-42-24-21-38(56-29-13-6-14-30-56)34-46(42)52(43-25-22-37(33-45(43)51)55-27-11-5-12-28-55)36-19-23-41-39-15-7-9-17-47(39)54(3,4)50(41)32-36/h7-9,15-17,19-26,31-34,39,47H,5-6,10-14,18,27-30H2,1-4H3
InChIKeyAPCYFZSPCBIMCG-UHFFFAOYSA-N
XLogP13.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine?
The IUPAC name of 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine (CID 89111159) is 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine.
What is the SMILES notation for 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine?
The canonical SMILES for 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine is CC1(C)C2=C(C=CCC2)c2cc(-c3c4ccc(N5CCCCC5)cc4c(-c4ccc5c(c4)C(C)(C)C4C=CC=CC54)c4ccc(N5CCCCC5)cc34)ccc21.
What is the InChIKey of 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine?
The InChIKey is APCYFZSPCBIMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2/c1-53(2)48-18-10-8-16-40(48)44-31-35(20-26-49(44)53)51-42-24-21-38(56-29-13-6-14-30-56)34-46(42)52(43-25-22-37(33-45(43)51)55-27-11-5-12-28-55)36-19-23-41-39-15-7-9-17-47(39)54(3,4)50(41)32-36/h7-9,15-17,19-26,31-34,39,47H,5-6,10-14,18,27-30H2,1-4H3.
What are the key properties of 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine?
1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine has a molecular weight of 733.06 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine is sourced from PubChem (CID 89111159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).