butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane

C51H44 — CID 144772701

IUPACbutane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane
SMILESCC.CCCC.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C45H28.C4H10.C2H6/c1-3-13-29(14-4-1)31-23-25-37-39(27-31)33-17-7-8-20-36(33)43-38-26-24-32(30-15-5-2-6-16-30)28-42(38)45(44(37)43)40-21-11-9-18-34(40)35-19-10-12-22-41(35)45;1-3-4-2;1-2/h1-28H;3-4H2,1-2H3;1-2H3
InChIKeyCAVNEIQBFWBKBY-UHFFFAOYSA-N
MW656.91 g/mol
LogP14.50
Rot. Bonds3

About butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane

butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane (PubChem CID 144772701) has the molecular formula C51H44 and a molecular weight of 656.91 g/mol. Its IUPAC name is butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane.

Molecular Properties

Compound Namebutane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane
PubChem CID144772701
Molecular FormulaC51H44
Molecular Weight656.91 g/mol
Exact Mass656.34
IUPAC Namebutane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane
SMILESCC.CCCC.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C45H28.C4H10.C2H6/c1-3-13-29(14-4-1)31-23-25-37-39(27-31)33-17-7-8-20-36(33)43-38-26-24-32(30-15-5-2-6-16-30)28-42(38)45(44(37)43)40-21-11-9-18-34(40)35-19-10-12-22-41(35)45;1-3-4-2;1-2/h1-28H;3-4H2,1-2H3;1-2H3
InChIKeyCAVNEIQBFWBKBY-UHFFFAOYSA-N
XLogP14.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane with MolForge

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Related Compounds

4-(17'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl)pyridine
CID 134574227
5'-[4-(10-phenylanthracen-9-yl)phenyl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962676
5'-triphenylen-2-ylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene]
CID 140962396
4-(3,5-diphenylphenyl)-2-phenyl-6-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-2-ylpyridine
CID 155186253
2,4-diphenyl-6-(3-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-2-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(3-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(3-triphenylen-2-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 161122292
21,21-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 157131299
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962135
N-[4-(4-phenylphenyl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308912
5'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962677

Frequently Asked Questions

What is the IUPAC name of butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane?
The IUPAC name of butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane (CID 144772701) is butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane.
What is the SMILES notation for butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane?
The canonical SMILES for butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane is CC.CCCC.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3cc(-c4ccccc4)ccc23)cc1.
What is the InChIKey of butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane?
The InChIKey is CAVNEIQBFWBKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28.C4H10.C2H6/c1-3-13-29(14-4-1)31-23-25-37-39(27-31)33-17-7-8-20-36(33)43-38-26-24-32(30-15-5-2-6-16-30)28-42(38)45(44(37)43)40-21-11-9-18-34(40)35-19-10-12-22-41(35)45;1-3-4-2;1-2/h1-28H;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane?
butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane has a molecular weight of 656.91 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane is sourced from PubChem (CID 144772701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).