ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C41H49N — CID 158101812

IUPACethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESCC.CC.CC.CC.CC.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C31H19N.5C2H6/c1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;5*1-2/h1-19H;5*1-2H3
InChIKeyFPIWBZLGGKGOOE-UHFFFAOYSA-N
MW555.85 g/mol
LogP12.59
Rot. Bonds

About ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 158101812) has the molecular formula C41H49N and a molecular weight of 555.85 g/mol. Its IUPAC name is ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

Compound Nameethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
PubChem CID158101812
Molecular FormulaC41H49N
Molecular Weight555.85 g/mol
Exact Mass555.39
IUPAC Nameethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESCC.CC.CC.CC.CC.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C31H19N.5C2H6/c1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;5*1-2/h1-19H;5*1-2H3
InChIKeyFPIWBZLGGKGOOE-UHFFFAOYSA-N
XLogP12.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] with MolForge

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Related Compounds

16-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 135245562
3',6'-di(carbazol-9-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167177349
1'-(4-carbazol-9-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 135293779
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135140118
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 138579860
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
17-di(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yl)phosphorylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 126682616
2'-(1-methylimidazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 154940216
3'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303766
N,N-bis(9,9'-spirobi[fluorene]-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135168118
N-(4-carbazol-9-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 134309232
3'-quinolin-8-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146494736

Frequently Asked Questions

What is the IUPAC name of ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The IUPAC name of ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 158101812) is ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].
What is the SMILES notation for ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The canonical SMILES for ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is CC.CC.CC.CC.CC.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The InChIKey is FPIWBZLGGKGOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N.5C2H6/c1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;5*1-2/h1-19H;5*1-2H3.
What are the key properties of ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 555.85 g/mol, XLogP of 12.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 158101812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).