17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C47H33Br — CID 58175387

IUPAC17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(Br)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C47H33Br/c1-47(2)43-16-10-9-15-37(43)39-28-41-42(29-44(39)47)46(35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-27-36(48)25-26-38(40)45(41)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29H,1-2H3
InChIKeyCNODRODJJJQBQJ-UHFFFAOYSA-N
MW677.69 g/mol
LogP13.73
Rot. Bonds4

About 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 58175387) has the molecular formula C47H33Br and a molecular weight of 677.69 g/mol. Its IUPAC name is 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID58175387
Molecular FormulaC47H33Br
Molecular Weight677.69 g/mol
Exact Mass676.18
IUPAC Name17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(Br)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C47H33Br/c1-47(2)43-16-10-9-15-37(43)39-28-41-42(29-44(39)47)46(35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-27-36(48)25-26-38(40)45(41)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29H,1-2H3
InChIKeyCNODRODJJJQBQJ-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175422
3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine
CID 142733125
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123220350
10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175515
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
10,10,14-trimethyl-21-(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 143953159
9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
CID 59195039
21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175506
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
9-(9,9-dimethylfluoren-2-yl)-10-[7-(2,3-dimethyl-10-phenylanthracen-9-yl)-9,9-dimethylfluoren-2-yl]-2,3-dimethylanthracene
CID 20822196

Frequently Asked Questions

What is the IUPAC name of 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 58175387) is 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(Br)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.
What is the InChIKey of 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is CNODRODJJJQBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33Br/c1-47(2)43-16-10-9-15-37(43)39-28-41-42(29-44(39)47)46(35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-27-36(48)25-26-38(40)45(41)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29H,1-2H3.
What are the key properties of 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 677.69 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 58175387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).