9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene

C46H38 — CID 174036271

IUPAC9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene
SMILESC=CC1=C(CCC)C(C)(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)c21
InChIInChI=1S/C46H38/c1-5-17-41-31(6-2)45-35(26-16-27-42(45)46(41,3)4)34-28-29-40(33-21-11-10-20-32(33)34)44-38-24-14-12-22-36(38)43(30-18-8-7-9-19-30)37-23-13-15-25-39(37)44/h6-16,18-29H,2,5,17H2,1,3-4H3
InChIKeyUOPXDBGLNXPCEI-UHFFFAOYSA-N
MW590.81 g/mol
LogP13.18
Rot. Bonds6

About 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene

9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene (PubChem CID 174036271) has the molecular formula C46H38 and a molecular weight of 590.81 g/mol. Its IUPAC name is 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene.

Molecular Properties

Compound Name9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene
PubChem CID174036271
Molecular FormulaC46H38
Molecular Weight590.81 g/mol
Exact Mass590.30
IUPAC Name9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene
SMILESC=CC1=C(CCC)C(C)(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)c21
InChIInChI=1S/C46H38/c1-5-17-41-31(6-2)45-35(26-16-27-42(45)46(41,3)4)34-28-29-40(33-21-11-10-20-32(33)34)44-38-24-14-12-22-36(38)43(30-18-8-7-9-19-30)37-23-13-15-25-39(37)44/h6-16,18-29H,2,5,17H2,1,3-4H3
InChIKeyUOPXDBGLNXPCEI-UHFFFAOYSA-N
XLogP13.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994
9-(1-ethenyl-2,3,3-trimethylinden-5-yl)-10-phenylanthracene
CID 123359012
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-dinaphthalen-1-ylanthracene;9,10-diphenylanthracene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 165023412
7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
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
9-[4-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphthalen-1-yl]-10-phenylanthracene
CID 58174880
9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140784212
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
7,7-dimethyl-11-[4-(10-phenylanthracen-9-yl)phenyl]benzo[c]fluorene
CID 140725023
21-[1,2-bis(ethenyl)acenaphthylen-5-yl]-14-fluoranthen-3-yl-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 143893943
21-(7,10-diphenylfluoranthen-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 58175421
ethane;20'-[3-[10-(1-ethenyl-3,3-dimethyl-2-propylinden-5-yl)anthracen-9-yl]phenyl]spiro[3,4-dihydrofluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,8,10,12,15(24),16,18(23),19,21-undecaene]
CID 145353190

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene?
The IUPAC name of 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene (CID 174036271) is 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene.
What is the SMILES notation for 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene?
The canonical SMILES for 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene is C=CC1=C(CCC)C(C)(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)c21.
What is the InChIKey of 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene?
The InChIKey is UOPXDBGLNXPCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38/c1-5-17-41-31(6-2)45-35(26-16-27-42(45)46(41,3)4)34-28-29-40(33-21-11-10-20-32(33)34)44-38-24-14-12-22-36(38)43(30-18-8-7-9-19-30)37-23-13-15-25-39(37)44/h6-16,18-29H,2,5,17H2,1,3-4H3.
What are the key properties of 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene?
9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene has a molecular weight of 590.81 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-ethenyl-1,1-dimethyl-2-propylinden-4-yl)naphthalen-1-yl]-10-phenylanthracene is sourced from PubChem (CID 174036271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).