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

C49H34 — CID 157131299

IUPAC21,21-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
SMILESCC1(C)c2ccccc2-c2c1c1ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc1c1ccccc21
InChIInChI=1S/C49H34/c1-49(2)44-23-13-12-22-42(44)47-36-17-7-6-16-35(36)43-30-34(28-29-41(43)48(47)49)31-24-26-33(27-25-31)46-39-20-10-8-18-37(39)45(32-14-4-3-5-15-32)38-19-9-11-21-40(38)46/h3-30H,1-2H3
InChIKeyGUDNPNLFUOUXFI-UHFFFAOYSA-N
MW622.81 g/mol
LogP13.61
Rot. Bonds3

About 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

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 (PubChem CID 157131299) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID157131299
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name21,21-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
SMILESCC1(C)c2ccccc2-c2c1c1ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc1c1ccccc21
InChIInChI=1S/C49H34/c1-49(2)44-23-13-12-22-42(44)47-36-17-7-6-16-35(36)43-30-34(28-29-41(43)48(47)49)31-24-26-33(27-25-31)46-39-20-10-8-18-37(39)45(32-14-4-3-5-15-32)38-19-9-11-21-40(38)46/h3-30H,1-2H3
InChIKeyGUDNPNLFUOUXFI-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 513.61
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 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 with MolForge

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Related Compounds

25,25-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]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 140725347
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
3,3,24,24-tetramethyl-6,21-bis[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181616
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159143787
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
21,21-dimethyl-17-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]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 140724532
25,25-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]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 140725905
6,6,12,12-tetramethyl-5-[10-(4-phenylphenyl)anthracen-9-yl]indeno[1,2-b]fluorene
CID 159679931
10,10-dimethyl-7-[10-(4-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856957
6-[[4-(9,9-dimethylfluoren-2-yl)phenyl]-(4-phenylphenyl)methyl]-11,11-dimethyl-5-phenylbenzo[a]fluorene
CID 169280508
N-[4-(11,11-dimethyl-5-phenylbenzo[a]fluoren-6-yl)phenyl]-N,4-diphenylaniline
CID 169280371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c1ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is GUDNPNLFUOUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)44-23-13-12-22-42(44)47-36-17-7-6-16-35(36)43-30-34(28-29-41(43)48(47)49)31-24-26-33(27-25-31)46-39-20-10-8-18-37(39)45(32-14-4-3-5-15-32)38-19-9-11-21-40(38)46/h3-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157131299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).