butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C55H48 — CID 144802938

IUPACbutane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCCCC.Cc1ccccc1-c1cc(-c2c3ccccc3c(-c3cccc4c3C(C)(C)c3c-4c4ccccc4c4ccccc34)c3ccccc23)ccc1C
InChIInChI=1S/C51H38.C4H10/c1-31-16-5-6-17-34(31)45-30-33(29-28-32(45)2)46-38-21-10-12-23-40(38)47(41-24-13-11-22-39(41)46)43-26-15-27-44-48-37-20-9-7-18-35(37)36-19-8-14-25-42(36)50(48)51(3,4)49(43)44;1-3-4-2/h5-30H,1-4H3;3-4H2,1-2H3
InChIKeyXZXFBIJVSQPPMH-UHFFFAOYSA-N
MW708.99 g/mol
LogP16.03
Rot. Bonds4

About butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 144802938) has the molecular formula C55H48 and a molecular weight of 708.99 g/mol. Its IUPAC name is butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Namebutane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID144802938
Molecular FormulaC55H48
Molecular Weight708.99 g/mol
Exact Mass708.38
IUPAC Namebutane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCCCC.Cc1ccccc1-c1cc(-c2c3ccccc3c(-c3cccc4c3C(C)(C)c3c-4c4ccccc4c4ccccc34)c3ccccc23)ccc1C
InChIInChI=1S/C51H38.C4H10/c1-31-16-5-6-17-34(31)45-30-33(29-28-32(45)2)46-38-21-10-12-23-40(38)47(41-24-13-11-22-39(41)46)43-26-15-27-44-48-37-20-9-7-18-35(37)36-19-8-14-25-42(36)50(48)51(3,4)49(43)44;1-3-4-2/h5-30H,1-4H3;3-4H2,1-2H3
InChIKeyXZXFBIJVSQPPMH-UHFFFAOYSA-N
XLogP16.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.99
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724611
21,21-dimethyl-19-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724877
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
21,21-dimethyl-17-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724624
25,25-dimethyl-20-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725746
2-[10-[3-(21,21-dimethyl-19-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421502
25,25-dimethyl-17-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725224
19-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724618
21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724573
butane;1,4-dimethyl-2-(2-methylphenyl)benzene
CID 142975298
21,21-dimethyl-17-(10-phenanthren-3-ylanthracen-9-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724763
2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354

Frequently Asked Questions

What is the IUPAC name of butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 144802938) is butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CCCC.Cc1ccccc1-c1cc(-c2c3ccccc3c(-c3cccc4c3C(C)(C)c3c-4c4ccccc4c4ccccc34)c3ccccc23)ccc1C.
What is the InChIKey of butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is XZXFBIJVSQPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38.C4H10/c1-31-16-5-6-17-34(31)45-30-33(29-28-32(45)2)46-38-21-10-12-23-40(38)47(41-24-13-11-22-39(41)46)43-26-15-27-44-48-37-20-9-7-18-35(37)36-19-8-14-25-42(36)50(48)51(3,4)49(43)44;1-3-4-2/h5-30H,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 708.99 g/mol, XLogP of 16.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 144802938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).