ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]

C56H56N2 — CID 142481445

IUPACethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]
SMILESCC.CC(c1ccccc1)c1cccc2c1C1=C(CCC(c3ccccc3)=C1)C21c2ccccc2N2C3=CC=CCC3c3cccc1c32.CCc1ccccc1.CN
InChIInChI=1S/C45H35N.C8H10.C2H6.CH5N/c1-29(30-14-4-2-5-15-30)33-19-12-22-39-43(33)36-28-32(31-16-6-3-7-17-31)26-27-37(36)45(39)38-21-9-11-25-42(38)46-41-24-10-8-18-34(41)35-20-13-23-40(45)44(35)46;1-2-8-6-4-3-5-7-8;2*1-2/h2-17,19-25,28-29,34H,18,26-27H2,1H3;3-7H,2H2,1H3;1-2H3;2H2,1H3
InChIKeyZJJGUBJNHNLRHO-UHFFFAOYSA-N
MW757.08 g/mol
LogP14.06
Rot. Bonds4

About ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]

ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] (PubChem CID 142481445) has the molecular formula C56H56N2 and a molecular weight of 757.08 g/mol. Its IUPAC name is ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene].

Molecular Properties

Compound Nameethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]
PubChem CID142481445
Molecular FormulaC56H56N2
Molecular Weight757.08 g/mol
Exact Mass756.44
IUPAC Nameethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]
SMILESCC.CC(c1ccccc1)c1cccc2c1C1=C(CCC(c3ccccc3)=C1)C21c2ccccc2N2C3=CC=CCC3c3cccc1c32.CCc1ccccc1.CN
InChIInChI=1S/C45H35N.C8H10.C2H6.CH5N/c1-29(30-14-4-2-5-15-30)33-19-12-22-39-43(33)36-28-32(31-16-6-3-7-17-31)26-27-37(36)45(39)38-21-9-11-25-42(38)46-41-24-10-8-18-34(41)35-20-13-23-40(45)44(35)46;1-2-8-6-4-3-5-7-8;2*1-2/h2-17,19-25,28-29,34H,18,26-27H2,1H3;3-7H,2H2,1H3;1-2H3;2H2,1H3
InChIKeyZJJGUBJNHNLRHO-UHFFFAOYSA-N
XLogP14.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]?
The IUPAC name of ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] (CID 142481445) is ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene].
What is the SMILES notation for ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]?
The canonical SMILES for ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] is CC.CC(c1ccccc1)c1cccc2c1C1=C(CCC(c3ccccc3)=C1)C21c2ccccc2N2C3=CC=CCC3c3cccc1c32.CCc1ccccc1.CN.
What is the InChIKey of ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]?
The InChIKey is ZJJGUBJNHNLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N.C8H10.C2H6.CH5N/c1-29(30-14-4-2-5-15-30)33-19-12-22-39-43(33)36-28-32(31-16-6-3-7-17-31)26-27-37(36)45(39)38-21-9-11-25-42(38)46-41-24-10-8-18-34(41)35-20-13-23-40(45)44(35)46;1-2-8-6-4-3-5-7-8;2*1-2/h2-17,19-25,28-29,34H,18,26-27H2,1H3;3-7H,2H2,1H3;1-2H3;2H2,1H3.
What are the key properties of ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene]?
ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] has a molecular weight of 757.08 g/mol, XLogP of 14.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;methanamine;3-phenyl-5-(1-phenylethyl)spiro[1,2-dihydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,8(20),9,11,14,16,18-octaene] is sourced from PubChem (CID 142481445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).